Starting phenix.real_space_refine on Mon Sep 30 02:40:06 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lfh_23302/09_2024/7lfh_23302.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lfh_23302/09_2024/7lfh_23302.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lfh_23302/09_2024/7lfh_23302.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lfh_23302/09_2024/7lfh_23302.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lfh_23302/09_2024/7lfh_23302.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lfh_23302/09_2024/7lfh_23302.cif" } resolution = 4.2 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.002 sd= 0.031 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 636 5.16 5 C 49188 2.51 5 N 13068 2.21 5 O 13992 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 180 residue(s): 0.19s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 76884 Number of models: 1 Model: "" Number of chains: 1 Chain: "A" Number of atoms: 6407 Number of conformers: 1 Conformer: "" Number of residues, atoms: 806, 6407 Classifications: {'peptide': 806} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PTRANS': 20, 'TRANS': 785} Chain breaks: 5 Unresolved non-hydrogen bonds: 73 Unresolved non-hydrogen angles: 91 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'HIS:plan': 1, 'TRP:plan': 1, 'ASP:plan': 2, 'PHE:plan': 1, 'GLU:plan': 1, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 54 Restraints were copied for chains: C, B, E, D, G, F, I, H, K, J, L Time building chain proxies: 18.04, per 1000 atoms: 0.23 Number of scatterers: 76884 At special positions: 0 Unit cell: (218.625, 218.625, 160.875, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 636 16.00 O 13992 8.00 N 13068 7.00 C 49188 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 14.94 Conformation dependent library (CDL) restraints added in 7.7 seconds 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 18360 Finding SS restraints... Secondary structure from input PDB file: 432 helices and 60 sheets defined 49.1% alpha, 6.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 7.15 Creating SS restraints... Processing helix chain 'A' and resid 132 through 146 removed outlier: 3.850A pdb=" N TYR A 136 " --> pdb=" O TYR A 132 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER A 146 " --> pdb=" O SER A 142 " (cutoff:3.500A) Processing helix chain 'A' and resid 228 through 242 Processing helix chain 'A' and resid 257 through 261 Processing helix chain 'A' and resid 279 through 286 Processing helix chain 'A' and resid 299 through 303 Processing helix chain 'A' and resid 329 through 336 Processing helix chain 'A' and resid 351 through 356 removed outlier: 3.815A pdb=" N GLN A 355 " --> pdb=" O LEU A 351 " (cutoff:3.500A) Processing helix chain 'A' and resid 370 through 382 Processing helix chain 'A' and resid 389 through 397 Processing helix chain 'A' and resid 407 through 419 removed outlier: 3.904A pdb=" N LYS A 419 " --> pdb=" O CYS A 415 " (cutoff:3.500A) Processing helix chain 'A' and resid 434 through 447 Processing helix chain 'A' and resid 458 through 470 removed outlier: 3.610A pdb=" N GLN A 463 " --> pdb=" O SER A 459 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU A 468 " --> pdb=" O GLY A 464 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ALA A 470 " --> pdb=" O CYS A 466 " (cutoff:3.500A) Processing helix chain 'A' and resid 470 through 475 Processing helix chain 'A' and resid 483 through 489 Processing helix chain 'A' and resid 492 through 502 removed outlier: 3.988A pdb=" N SER A 496 " --> pdb=" O LYS A 492 " (cutoff:3.500A) Processing helix chain 'A' and resid 519 through 532 Processing helix chain 'A' and resid 556 through 562 Processing helix chain 'A' and resid 571 through 582 Processing helix chain 'A' and resid 583 through 594 Processing helix chain 'A' and resid 600 through 616 removed outlier: 3.815A pdb=" N LEU A 604 " --> pdb=" O GLN A 600 " (cutoff:3.500A) Processing helix chain 'A' and resid 624 through 636 removed outlier: 4.252A pdb=" N LEU A 628 " --> pdb=" O SER A 624 " (cutoff:3.500A) Processing helix chain 'A' and resid 637 through 647 removed outlier: 3.668A pdb=" N HIS A 647 " --> pdb=" O SER A 643 " (cutoff:3.500A) Processing helix chain 'A' and resid 657 through 669 Processing helix chain 'A' and resid 723 through 737 removed outlier: 3.792A pdb=" N LEU A 734 " --> pdb=" O LEU A 730 " (cutoff:3.500A) Processing helix chain 'A' and resid 751 through 757 removed outlier: 3.799A pdb=" N ARG A 756 " --> pdb=" O ASP A 752 " (cutoff:3.500A) Processing helix chain 'A' and resid 758 through 763 Processing helix chain 'A' and resid 782 through 794 removed outlier: 3.980A pdb=" N ASP A 786 " --> pdb=" O GLN A 782 " (cutoff:3.500A) Processing helix chain 'A' and resid 810 through 822 removed outlier: 4.250A pdb=" N LEU A 822 " --> pdb=" O GLY A 818 " (cutoff:3.500A) Processing helix chain 'A' and resid 837 through 839 No H-bonds generated for 'chain 'A' and resid 837 through 839' Processing helix chain 'A' and resid 840 through 851 Processing helix chain 'A' and resid 868 through 876 removed outlier: 4.342A pdb=" N MET A 876 " --> pdb=" O LEU A 872 " (cutoff:3.500A) Processing helix chain 'A' and resid 893 through 908 removed outlier: 3.985A pdb=" N CYS A 897 " --> pdb=" O LEU A 893 " (cutoff:3.500A) Processing helix chain 'A' and resid 922 through 934 Processing helix chain 'A' and resid 953 through 965 Processing helix chain 'A' and resid 979 through 992 removed outlier: 3.743A pdb=" N VAL A 983 " --> pdb=" O GLY A 979 " (cutoff:3.500A) Processing helix chain 'A' and resid 1008 through 1022 removed outlier: 4.098A pdb=" N LYS A1012 " --> pdb=" O ASN A1008 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLN A1019 " --> pdb=" O LEU A1015 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N GLU A1020 " --> pdb=" O GLU A1016 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N GLU A1021 " --> pdb=" O ALA A1017 " (cutoff:3.500A) Processing helix chain 'B' and resid 132 through 146 removed outlier: 3.849A pdb=" N TYR B 136 " --> pdb=" O TYR B 132 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER B 146 " --> pdb=" O SER B 142 " (cutoff:3.500A) Processing helix chain 'B' and resid 228 through 242 Processing helix chain 'B' and resid 257 through 261 Processing helix chain 'B' and resid 279 through 286 Processing helix chain 'B' and resid 299 through 303 Processing helix chain 'B' and resid 329 through 336 Processing helix chain 'B' and resid 351 through 356 removed outlier: 3.815A pdb=" N GLN B 355 " --> pdb=" O LEU B 351 " (cutoff:3.500A) Processing helix chain 'B' and resid 370 through 382 Processing helix chain 'B' and resid 389 through 397 Processing helix chain 'B' and resid 407 through 419 removed outlier: 3.904A pdb=" N LYS B 419 " --> pdb=" O CYS B 415 " (cutoff:3.500A) Processing helix chain 'B' and resid 434 through 447 Processing helix chain 'B' and resid 458 through 470 removed outlier: 3.611A pdb=" N GLN B 463 " --> pdb=" O SER B 459 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU B 468 " --> pdb=" O GLY B 464 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ALA B 470 " --> pdb=" O CYS B 466 " (cutoff:3.500A) Processing helix chain 'B' and resid 470 through 475 Processing helix chain 'B' and resid 483 through 489 Processing helix chain 'B' and resid 492 through 502 removed outlier: 3.988A pdb=" N SER B 496 " --> pdb=" O LYS B 492 " (cutoff:3.500A) Processing helix chain 'B' and resid 519 through 532 Processing helix chain 'B' and resid 556 through 562 Processing helix chain 'B' and resid 571 through 582 Processing helix chain 'B' and resid 583 through 594 Processing helix chain 'B' and resid 600 through 616 removed outlier: 3.816A pdb=" N LEU B 604 " --> pdb=" O GLN B 600 " (cutoff:3.500A) Processing helix chain 'B' and resid 624 through 636 removed outlier: 4.253A pdb=" N LEU B 628 " --> pdb=" O SER B 624 " (cutoff:3.500A) Processing helix chain 'B' and resid 637 through 647 removed outlier: 3.669A pdb=" N HIS B 647 " --> pdb=" O SER B 643 " (cutoff:3.500A) Processing helix chain 'B' and resid 657 through 669 Processing helix chain 'B' and resid 723 through 737 removed outlier: 3.792A pdb=" N LEU B 734 " --> pdb=" O LEU B 730 " (cutoff:3.500A) Processing helix chain 'B' and resid 751 through 757 removed outlier: 3.799A pdb=" N ARG B 756 " --> pdb=" O ASP B 752 " (cutoff:3.500A) Processing helix chain 'B' and resid 758 through 763 Processing helix chain 'B' and resid 782 through 794 removed outlier: 3.980A pdb=" N ASP B 786 " --> pdb=" O GLN B 782 " (cutoff:3.500A) Processing helix chain 'B' and resid 810 through 822 removed outlier: 4.250A pdb=" N LEU B 822 " --> pdb=" O GLY B 818 " (cutoff:3.500A) Processing helix chain 'B' and resid 837 through 839 No H-bonds generated for 'chain 'B' and resid 837 through 839' Processing helix chain 'B' and resid 840 through 851 Processing helix chain 'B' and resid 868 through 876 removed outlier: 4.342A pdb=" N MET B 876 " --> pdb=" O LEU B 872 " (cutoff:3.500A) Processing helix chain 'B' and resid 893 through 908 removed outlier: 3.986A pdb=" N CYS B 897 " --> pdb=" O LEU B 893 " (cutoff:3.500A) Processing helix chain 'B' and resid 922 through 934 Processing helix chain 'B' and resid 953 through 965 Processing helix chain 'B' and resid 979 through 992 removed outlier: 3.742A pdb=" N VAL B 983 " --> pdb=" O GLY B 979 " (cutoff:3.500A) Processing helix chain 'B' and resid 1008 through 1022 removed outlier: 4.098A pdb=" N LYS B1012 " --> pdb=" O ASN B1008 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLN B1019 " --> pdb=" O LEU B1015 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N GLU B1020 " --> pdb=" O GLU B1016 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N GLU B1021 " --> pdb=" O ALA B1017 " (cutoff:3.500A) Processing helix chain 'C' and resid 132 through 146 removed outlier: 3.849A pdb=" N TYR C 136 " --> pdb=" O TYR C 132 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER C 146 " --> pdb=" O SER C 142 " (cutoff:3.500A) Processing helix chain 'C' and resid 228 through 242 Processing helix chain 'C' and resid 257 through 261 Processing helix chain 'C' and resid 279 through 286 Processing helix chain 'C' and resid 299 through 303 Processing helix chain 'C' and resid 329 through 336 Processing helix chain 'C' and resid 351 through 356 removed outlier: 3.815A pdb=" N GLN C 355 " --> pdb=" O LEU C 351 " (cutoff:3.500A) Processing helix chain 'C' and resid 370 through 382 Processing helix chain 'C' and resid 389 through 397 Processing helix chain 'C' and resid 407 through 419 removed outlier: 3.904A pdb=" N LYS C 419 " --> pdb=" O CYS C 415 " (cutoff:3.500A) Processing helix chain 'C' and resid 434 through 447 Processing helix chain 'C' and resid 458 through 470 removed outlier: 3.612A pdb=" N GLN C 463 " --> pdb=" O SER C 459 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU C 468 " --> pdb=" O GLY C 464 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ALA C 470 " --> pdb=" O CYS C 466 " (cutoff:3.500A) Processing helix chain 'C' and resid 470 through 475 Processing helix chain 'C' and resid 483 through 489 Processing helix chain 'C' and resid 492 through 502 removed outlier: 3.988A pdb=" N SER C 496 " --> pdb=" O LYS C 492 " (cutoff:3.500A) Processing helix chain 'C' and resid 519 through 532 Processing helix chain 'C' and resid 556 through 562 Processing helix chain 'C' and resid 571 through 582 Processing helix chain 'C' and resid 583 through 594 Processing helix chain 'C' and resid 600 through 616 removed outlier: 3.816A pdb=" N LEU C 604 " --> pdb=" O GLN C 600 " (cutoff:3.500A) Processing helix chain 'C' and resid 624 through 636 removed outlier: 4.253A pdb=" N LEU C 628 " --> pdb=" O SER C 624 " (cutoff:3.500A) Processing helix chain 'C' and resid 637 through 647 removed outlier: 3.668A pdb=" N HIS C 647 " --> pdb=" O SER C 643 " (cutoff:3.500A) Processing helix chain 'C' and resid 657 through 669 Processing helix chain 'C' and resid 723 through 737 removed outlier: 3.792A pdb=" N LEU C 734 " --> pdb=" O LEU C 730 " (cutoff:3.500A) Processing helix chain 'C' and resid 751 through 757 removed outlier: 3.799A pdb=" N ARG C 756 " --> pdb=" O ASP C 752 " (cutoff:3.500A) Processing helix chain 'C' and resid 758 through 763 Processing helix chain 'C' and resid 782 through 794 removed outlier: 3.980A pdb=" N ASP C 786 " --> pdb=" O GLN C 782 " (cutoff:3.500A) Processing helix chain 'C' and resid 810 through 822 removed outlier: 4.250A pdb=" N LEU C 822 " --> pdb=" O GLY C 818 " (cutoff:3.500A) Processing helix chain 'C' and resid 837 through 839 No H-bonds generated for 'chain 'C' and resid 837 through 839' Processing helix chain 'C' and resid 840 through 851 Processing helix chain 'C' and resid 868 through 876 removed outlier: 4.342A pdb=" N MET C 876 " --> pdb=" O LEU C 872 " (cutoff:3.500A) Processing helix chain 'C' and resid 893 through 908 removed outlier: 3.986A pdb=" N CYS C 897 " --> pdb=" O LEU C 893 " (cutoff:3.500A) Processing helix chain 'C' and resid 922 through 934 Processing helix chain 'C' and resid 953 through 965 Processing helix chain 'C' and resid 979 through 992 removed outlier: 3.742A pdb=" N VAL C 983 " --> pdb=" O GLY C 979 " (cutoff:3.500A) Processing helix chain 'C' and resid 1008 through 1022 removed outlier: 4.098A pdb=" N LYS C1012 " --> pdb=" O ASN C1008 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLN C1019 " --> pdb=" O LEU C1015 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N GLU C1020 " --> pdb=" O GLU C1016 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLU C1021 " --> pdb=" O ALA C1017 " (cutoff:3.500A) Processing helix chain 'D' and resid 132 through 146 removed outlier: 3.850A pdb=" N TYR D 136 " --> pdb=" O TYR D 132 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER D 146 " --> pdb=" O SER D 142 " (cutoff:3.500A) Processing helix chain 'D' and resid 228 through 242 Processing helix chain 'D' and resid 257 through 261 Processing helix chain 'D' and resid 279 through 286 Processing helix chain 'D' and resid 299 through 303 Processing helix chain 'D' and resid 329 through 336 Processing helix chain 'D' and resid 351 through 356 removed outlier: 3.816A pdb=" N GLN D 355 " --> pdb=" O LEU D 351 " (cutoff:3.500A) Processing helix chain 'D' and resid 370 through 382 Processing helix chain 'D' and resid 389 through 397 Processing helix chain 'D' and resid 407 through 419 removed outlier: 3.905A pdb=" N LYS D 419 " --> pdb=" O CYS D 415 " (cutoff:3.500A) Processing helix chain 'D' and resid 434 through 447 Processing helix chain 'D' and resid 458 through 470 removed outlier: 3.611A pdb=" N GLN D 463 " --> pdb=" O SER D 459 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU D 468 " --> pdb=" O GLY D 464 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ALA D 470 " --> pdb=" O CYS D 466 " (cutoff:3.500A) Processing helix chain 'D' and resid 470 through 475 Processing helix chain 'D' and resid 483 through 489 Processing helix chain 'D' and resid 492 through 502 removed outlier: 3.988A pdb=" N SER D 496 " --> pdb=" O LYS D 492 " (cutoff:3.500A) Processing helix chain 'D' and resid 519 through 532 Processing helix chain 'D' and resid 556 through 562 Processing helix chain 'D' and resid 571 through 582 Processing helix chain 'D' and resid 583 through 594 Processing helix chain 'D' and resid 600 through 616 removed outlier: 3.815A pdb=" N LEU D 604 " --> pdb=" O GLN D 600 " (cutoff:3.500A) Processing helix chain 'D' and resid 624 through 636 removed outlier: 4.253A pdb=" N LEU D 628 " --> pdb=" O SER D 624 " (cutoff:3.500A) Processing helix chain 'D' and resid 637 through 647 removed outlier: 3.669A pdb=" N HIS D 647 " --> pdb=" O SER D 643 " (cutoff:3.500A) Processing helix chain 'D' and resid 657 through 669 Processing helix chain 'D' and resid 723 through 737 removed outlier: 3.792A pdb=" N LEU D 734 " --> pdb=" O LEU D 730 " (cutoff:3.500A) Processing helix chain 'D' and resid 751 through 757 removed outlier: 3.799A pdb=" N ARG D 756 " --> pdb=" O ASP D 752 " (cutoff:3.500A) Processing helix chain 'D' and resid 758 through 763 Processing helix chain 'D' and resid 782 through 794 removed outlier: 3.979A pdb=" N ASP D 786 " --> pdb=" O GLN D 782 " (cutoff:3.500A) Processing helix chain 'D' and resid 810 through 822 removed outlier: 4.250A pdb=" N LEU D 822 " --> pdb=" O GLY D 818 " (cutoff:3.500A) Processing helix chain 'D' and resid 837 through 839 No H-bonds generated for 'chain 'D' and resid 837 through 839' Processing helix chain 'D' and resid 840 through 851 Processing helix chain 'D' and resid 868 through 876 removed outlier: 4.342A pdb=" N MET D 876 " --> pdb=" O LEU D 872 " (cutoff:3.500A) Processing helix chain 'D' and resid 893 through 908 removed outlier: 3.985A pdb=" N CYS D 897 " --> pdb=" O LEU D 893 " (cutoff:3.500A) Processing helix chain 'D' and resid 922 through 934 Processing helix chain 'D' and resid 953 through 965 Processing helix chain 'D' and resid 979 through 992 removed outlier: 3.742A pdb=" N VAL D 983 " --> pdb=" O GLY D 979 " (cutoff:3.500A) Processing helix chain 'D' and resid 1008 through 1022 removed outlier: 4.097A pdb=" N LYS D1012 " --> pdb=" O ASN D1008 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLN D1019 " --> pdb=" O LEU D1015 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N GLU D1020 " --> pdb=" O GLU D1016 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N GLU D1021 " --> pdb=" O ALA D1017 " (cutoff:3.500A) Processing helix chain 'E' and resid 132 through 146 removed outlier: 3.849A pdb=" N TYR E 136 " --> pdb=" O TYR E 132 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER E 146 " --> pdb=" O SER E 142 " (cutoff:3.500A) Processing helix chain 'E' and resid 228 through 242 Processing helix chain 'E' and resid 257 through 261 Processing helix chain 'E' and resid 279 through 286 Processing helix chain 'E' and resid 299 through 303 Processing helix chain 'E' and resid 329 through 336 Processing helix chain 'E' and resid 351 through 356 removed outlier: 3.816A pdb=" N GLN E 355 " --> pdb=" O LEU E 351 " (cutoff:3.500A) Processing helix chain 'E' and resid 370 through 382 Processing helix chain 'E' and resid 389 through 397 Processing helix chain 'E' and resid 407 through 419 removed outlier: 3.904A pdb=" N LYS E 419 " --> pdb=" O CYS E 415 " (cutoff:3.500A) Processing helix chain 'E' and resid 434 through 447 Processing helix chain 'E' and resid 458 through 470 removed outlier: 3.611A pdb=" N GLN E 463 " --> pdb=" O SER E 459 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU E 468 " --> pdb=" O GLY E 464 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ALA E 470 " --> pdb=" O CYS E 466 " (cutoff:3.500A) Processing helix chain 'E' and resid 470 through 475 Processing helix chain 'E' and resid 483 through 489 Processing helix chain 'E' and resid 492 through 502 removed outlier: 3.988A pdb=" N SER E 496 " --> pdb=" O LYS E 492 " (cutoff:3.500A) Processing helix chain 'E' and resid 519 through 532 Processing helix chain 'E' and resid 556 through 562 Processing helix chain 'E' and resid 571 through 582 Processing helix chain 'E' and resid 583 through 594 Processing helix chain 'E' and resid 600 through 616 removed outlier: 3.815A pdb=" N LEU E 604 " --> pdb=" O GLN E 600 " (cutoff:3.500A) Processing helix chain 'E' and resid 624 through 636 removed outlier: 4.253A pdb=" N LEU E 628 " --> pdb=" O SER E 624 " (cutoff:3.500A) Processing helix chain 'E' and resid 637 through 647 removed outlier: 3.669A pdb=" N HIS E 647 " --> pdb=" O SER E 643 " (cutoff:3.500A) Processing helix chain 'E' and resid 657 through 669 Processing helix chain 'E' and resid 723 through 737 removed outlier: 3.792A pdb=" N LEU E 734 " --> pdb=" O LEU E 730 " (cutoff:3.500A) Processing helix chain 'E' and resid 751 through 757 removed outlier: 3.799A pdb=" N ARG E 756 " --> pdb=" O ASP E 752 " (cutoff:3.500A) Processing helix chain 'E' and resid 758 through 763 Processing helix chain 'E' and resid 782 through 794 removed outlier: 3.980A pdb=" N ASP E 786 " --> pdb=" O GLN E 782 " (cutoff:3.500A) Processing helix chain 'E' and resid 810 through 822 removed outlier: 4.250A pdb=" N LEU E 822 " --> pdb=" O GLY E 818 " (cutoff:3.500A) Processing helix chain 'E' and resid 837 through 839 No H-bonds generated for 'chain 'E' and resid 837 through 839' Processing helix chain 'E' and resid 840 through 851 Processing helix chain 'E' and resid 868 through 876 removed outlier: 4.342A pdb=" N MET E 876 " --> pdb=" O LEU E 872 " (cutoff:3.500A) Processing helix chain 'E' and resid 893 through 908 removed outlier: 3.986A pdb=" N CYS E 897 " --> pdb=" O LEU E 893 " (cutoff:3.500A) Processing helix chain 'E' and resid 922 through 934 Processing helix chain 'E' and resid 953 through 965 Processing helix chain 'E' and resid 979 through 992 removed outlier: 3.743A pdb=" N VAL E 983 " --> pdb=" O GLY E 979 " (cutoff:3.500A) Processing helix chain 'E' and resid 1008 through 1022 removed outlier: 4.098A pdb=" N LYS E1012 " --> pdb=" O ASN E1008 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLN E1019 " --> pdb=" O LEU E1015 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N GLU E1020 " --> pdb=" O GLU E1016 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N GLU E1021 " --> pdb=" O ALA E1017 " (cutoff:3.500A) Processing helix chain 'F' and resid 132 through 146 removed outlier: 3.849A pdb=" N TYR F 136 " --> pdb=" O TYR F 132 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER F 146 " --> pdb=" O SER F 142 " (cutoff:3.500A) Processing helix chain 'F' and resid 228 through 242 Processing helix chain 'F' and resid 257 through 261 Processing helix chain 'F' and resid 279 through 286 Processing helix chain 'F' and resid 299 through 303 Processing helix chain 'F' and resid 329 through 336 Processing helix chain 'F' and resid 351 through 356 removed outlier: 3.816A pdb=" N GLN F 355 " --> pdb=" O LEU F 351 " (cutoff:3.500A) Processing helix chain 'F' and resid 370 through 382 Processing helix chain 'F' and resid 389 through 397 Processing helix chain 'F' and resid 407 through 419 removed outlier: 3.904A pdb=" N LYS F 419 " --> pdb=" O CYS F 415 " (cutoff:3.500A) Processing helix chain 'F' and resid 434 through 447 Processing helix chain 'F' and resid 458 through 470 removed outlier: 3.611A pdb=" N GLN F 463 " --> pdb=" O SER F 459 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU F 468 " --> pdb=" O GLY F 464 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ALA F 470 " --> pdb=" O CYS F 466 " (cutoff:3.500A) Processing helix chain 'F' and resid 470 through 475 Processing helix chain 'F' and resid 483 through 489 Processing helix chain 'F' and resid 492 through 502 removed outlier: 3.988A pdb=" N SER F 496 " --> pdb=" O LYS F 492 " (cutoff:3.500A) Processing helix chain 'F' and resid 519 through 532 Processing helix chain 'F' and resid 556 through 562 Processing helix chain 'F' and resid 571 through 582 Processing helix chain 'F' and resid 583 through 594 Processing helix chain 'F' and resid 600 through 616 removed outlier: 3.816A pdb=" N LEU F 604 " --> pdb=" O GLN F 600 " (cutoff:3.500A) Processing helix chain 'F' and resid 624 through 636 removed outlier: 4.252A pdb=" N LEU F 628 " --> pdb=" O SER F 624 " (cutoff:3.500A) Processing helix chain 'F' and resid 637 through 647 removed outlier: 3.669A pdb=" N HIS F 647 " --> pdb=" O SER F 643 " (cutoff:3.500A) Processing helix chain 'F' and resid 657 through 669 Processing helix chain 'F' and resid 723 through 737 removed outlier: 3.792A pdb=" N LEU F 734 " --> pdb=" O LEU F 730 " (cutoff:3.500A) Processing helix chain 'F' and resid 751 through 757 removed outlier: 3.799A pdb=" N ARG F 756 " --> pdb=" O ASP F 752 " (cutoff:3.500A) Processing helix chain 'F' and resid 758 through 763 Processing helix chain 'F' and resid 782 through 794 removed outlier: 3.980A pdb=" N ASP F 786 " --> pdb=" O GLN F 782 " (cutoff:3.500A) Processing helix chain 'F' and resid 810 through 822 removed outlier: 4.250A pdb=" N LEU F 822 " --> pdb=" O GLY F 818 " (cutoff:3.500A) Processing helix chain 'F' and resid 837 through 839 No H-bonds generated for 'chain 'F' and resid 837 through 839' Processing helix chain 'F' and resid 840 through 851 Processing helix chain 'F' and resid 868 through 876 removed outlier: 4.342A pdb=" N MET F 876 " --> pdb=" O LEU F 872 " (cutoff:3.500A) Processing helix chain 'F' and resid 893 through 908 removed outlier: 3.986A pdb=" N CYS F 897 " --> pdb=" O LEU F 893 " (cutoff:3.500A) Processing helix chain 'F' and resid 922 through 934 Processing helix chain 'F' and resid 953 through 965 Processing helix chain 'F' and resid 979 through 992 removed outlier: 3.742A pdb=" N VAL F 983 " --> pdb=" O GLY F 979 " (cutoff:3.500A) Processing helix chain 'F' and resid 1008 through 1022 removed outlier: 4.097A pdb=" N LYS F1012 " --> pdb=" O ASN F1008 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLN F1019 " --> pdb=" O LEU F1015 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N GLU F1020 " --> pdb=" O GLU F1016 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N GLU F1021 " --> pdb=" O ALA F1017 " (cutoff:3.500A) Processing helix chain 'G' and resid 132 through 146 removed outlier: 3.849A pdb=" N TYR G 136 " --> pdb=" O TYR G 132 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER G 146 " --> pdb=" O SER G 142 " (cutoff:3.500A) Processing helix chain 'G' and resid 228 through 242 Processing helix chain 'G' and resid 257 through 261 Processing helix chain 'G' and resid 279 through 286 Processing helix chain 'G' and resid 299 through 303 Processing helix chain 'G' and resid 329 through 336 Processing helix chain 'G' and resid 351 through 356 removed outlier: 3.816A pdb=" N GLN G 355 " --> pdb=" O LEU G 351 " (cutoff:3.500A) Processing helix chain 'G' and resid 370 through 382 Processing helix chain 'G' and resid 389 through 397 Processing helix chain 'G' and resid 407 through 419 removed outlier: 3.905A pdb=" N LYS G 419 " --> pdb=" O CYS G 415 " (cutoff:3.500A) Processing helix chain 'G' and resid 434 through 447 Processing helix chain 'G' and resid 458 through 470 removed outlier: 3.611A pdb=" N GLN G 463 " --> pdb=" O SER G 459 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU G 468 " --> pdb=" O GLY G 464 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ALA G 470 " --> pdb=" O CYS G 466 " (cutoff:3.500A) Processing helix chain 'G' and resid 470 through 475 Processing helix chain 'G' and resid 483 through 489 Processing helix chain 'G' and resid 492 through 502 removed outlier: 3.988A pdb=" N SER G 496 " --> pdb=" O LYS G 492 " (cutoff:3.500A) Processing helix chain 'G' and resid 519 through 532 Processing helix chain 'G' and resid 556 through 562 Processing helix chain 'G' and resid 571 through 582 Processing helix chain 'G' and resid 583 through 594 Processing helix chain 'G' and resid 600 through 616 removed outlier: 3.816A pdb=" N LEU G 604 " --> pdb=" O GLN G 600 " (cutoff:3.500A) Processing helix chain 'G' and resid 624 through 636 removed outlier: 4.252A pdb=" N LEU G 628 " --> pdb=" O SER G 624 " (cutoff:3.500A) Processing helix chain 'G' and resid 637 through 647 removed outlier: 3.668A pdb=" N HIS G 647 " --> pdb=" O SER G 643 " (cutoff:3.500A) Processing helix chain 'G' and resid 657 through 669 Processing helix chain 'G' and resid 723 through 737 removed outlier: 3.792A pdb=" N LEU G 734 " --> pdb=" O LEU G 730 " (cutoff:3.500A) Processing helix chain 'G' and resid 751 through 757 removed outlier: 3.799A pdb=" N ARG G 756 " --> pdb=" O ASP G 752 " (cutoff:3.500A) Processing helix chain 'G' and resid 758 through 763 Processing helix chain 'G' and resid 782 through 794 removed outlier: 3.979A pdb=" N ASP G 786 " --> pdb=" O GLN G 782 " (cutoff:3.500A) Processing helix chain 'G' and resid 810 through 822 removed outlier: 4.249A pdb=" N LEU G 822 " --> pdb=" O GLY G 818 " (cutoff:3.500A) Processing helix chain 'G' and resid 837 through 839 No H-bonds generated for 'chain 'G' and resid 837 through 839' Processing helix chain 'G' and resid 840 through 851 Processing helix chain 'G' and resid 868 through 876 removed outlier: 4.342A pdb=" N MET G 876 " --> pdb=" O LEU G 872 " (cutoff:3.500A) Processing helix chain 'G' and resid 893 through 908 removed outlier: 3.986A pdb=" N CYS G 897 " --> pdb=" O LEU G 893 " (cutoff:3.500A) Processing helix chain 'G' and resid 922 through 934 Processing helix chain 'G' and resid 953 through 965 Processing helix chain 'G' and resid 979 through 992 removed outlier: 3.742A pdb=" N VAL G 983 " --> pdb=" O GLY G 979 " (cutoff:3.500A) Processing helix chain 'G' and resid 1008 through 1022 removed outlier: 4.097A pdb=" N LYS G1012 " --> pdb=" O ASN G1008 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLN G1019 " --> pdb=" O LEU G1015 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N GLU G1020 " --> pdb=" O GLU G1016 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLU G1021 " --> pdb=" O ALA G1017 " (cutoff:3.500A) Processing helix chain 'H' and resid 132 through 146 removed outlier: 3.850A pdb=" N TYR H 136 " --> pdb=" O TYR H 132 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER H 146 " --> pdb=" O SER H 142 " (cutoff:3.500A) Processing helix chain 'H' and resid 228 through 242 Processing helix chain 'H' and resid 257 through 261 Processing helix chain 'H' and resid 279 through 286 Processing helix chain 'H' and resid 299 through 303 Processing helix chain 'H' and resid 329 through 336 Processing helix chain 'H' and resid 351 through 356 removed outlier: 3.815A pdb=" N GLN H 355 " --> pdb=" O LEU H 351 " (cutoff:3.500A) Processing helix chain 'H' and resid 370 through 382 Processing helix chain 'H' and resid 389 through 397 Processing helix chain 'H' and resid 407 through 419 removed outlier: 3.904A pdb=" N LYS H 419 " --> pdb=" O CYS H 415 " (cutoff:3.500A) Processing helix chain 'H' and resid 434 through 447 Processing helix chain 'H' and resid 458 through 470 removed outlier: 3.611A pdb=" N GLN H 463 " --> pdb=" O SER H 459 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU H 468 " --> pdb=" O GLY H 464 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ALA H 470 " --> pdb=" O CYS H 466 " (cutoff:3.500A) Processing helix chain 'H' and resid 470 through 475 Processing helix chain 'H' and resid 483 through 489 Processing helix chain 'H' and resid 492 through 502 removed outlier: 3.988A pdb=" N SER H 496 " --> pdb=" O LYS H 492 " (cutoff:3.500A) Processing helix chain 'H' and resid 519 through 532 Processing helix chain 'H' and resid 556 through 562 Processing helix chain 'H' and resid 571 through 582 Processing helix chain 'H' and resid 583 through 594 Processing helix chain 'H' and resid 600 through 616 removed outlier: 3.815A pdb=" N LEU H 604 " --> pdb=" O GLN H 600 " (cutoff:3.500A) Processing helix chain 'H' and resid 624 through 636 removed outlier: 4.253A pdb=" N LEU H 628 " --> pdb=" O SER H 624 " (cutoff:3.500A) Processing helix chain 'H' and resid 637 through 647 removed outlier: 3.669A pdb=" N HIS H 647 " --> pdb=" O SER H 643 " (cutoff:3.500A) Processing helix chain 'H' and resid 657 through 669 Processing helix chain 'H' and resid 723 through 737 removed outlier: 3.792A pdb=" N LEU H 734 " --> pdb=" O LEU H 730 " (cutoff:3.500A) Processing helix chain 'H' and resid 751 through 757 removed outlier: 3.799A pdb=" N ARG H 756 " --> pdb=" O ASP H 752 " (cutoff:3.500A) Processing helix chain 'H' and resid 758 through 763 Processing helix chain 'H' and resid 782 through 794 removed outlier: 3.980A pdb=" N ASP H 786 " --> pdb=" O GLN H 782 " (cutoff:3.500A) Processing helix chain 'H' and resid 810 through 822 removed outlier: 4.250A pdb=" N LEU H 822 " --> pdb=" O GLY H 818 " (cutoff:3.500A) Processing helix chain 'H' and resid 837 through 839 No H-bonds generated for 'chain 'H' and resid 837 through 839' Processing helix chain 'H' and resid 840 through 851 Processing helix chain 'H' and resid 868 through 876 removed outlier: 4.342A pdb=" N MET H 876 " --> pdb=" O LEU H 872 " (cutoff:3.500A) Processing helix chain 'H' and resid 893 through 908 removed outlier: 3.986A pdb=" N CYS H 897 " --> pdb=" O LEU H 893 " (cutoff:3.500A) Processing helix chain 'H' and resid 922 through 934 Processing helix chain 'H' and resid 953 through 965 Processing helix chain 'H' and resid 979 through 992 removed outlier: 3.743A pdb=" N VAL H 983 " --> pdb=" O GLY H 979 " (cutoff:3.500A) Processing helix chain 'H' and resid 1008 through 1022 removed outlier: 4.097A pdb=" N LYS H1012 " --> pdb=" O ASN H1008 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLN H1019 " --> pdb=" O LEU H1015 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N GLU H1020 " --> pdb=" O GLU H1016 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLU H1021 " --> pdb=" O ALA H1017 " (cutoff:3.500A) Processing helix chain 'I' and resid 132 through 146 removed outlier: 3.850A pdb=" N TYR I 136 " --> pdb=" O TYR I 132 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N SER I 146 " --> pdb=" O SER I 142 " (cutoff:3.500A) Processing helix chain 'I' and resid 228 through 242 Processing helix chain 'I' and resid 257 through 261 Processing helix chain 'I' and resid 279 through 286 Processing helix chain 'I' and resid 299 through 303 Processing helix chain 'I' and resid 329 through 336 Processing helix chain 'I' and resid 351 through 356 removed outlier: 3.815A pdb=" N GLN I 355 " --> pdb=" O LEU I 351 " (cutoff:3.500A) Processing helix chain 'I' and resid 370 through 382 Processing helix chain 'I' and resid 389 through 397 Processing helix chain 'I' and resid 407 through 419 removed outlier: 3.904A pdb=" N LYS I 419 " --> pdb=" O CYS I 415 " (cutoff:3.500A) Processing helix chain 'I' and resid 434 through 447 Processing helix chain 'I' and resid 458 through 470 removed outlier: 3.611A pdb=" N GLN I 463 " --> pdb=" O SER I 459 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU I 468 " --> pdb=" O GLY I 464 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ALA I 470 " --> pdb=" O CYS I 466 " (cutoff:3.500A) Processing helix chain 'I' and resid 470 through 475 Processing helix chain 'I' and resid 483 through 489 Processing helix chain 'I' and resid 492 through 502 removed outlier: 3.988A pdb=" N SER I 496 " --> pdb=" O LYS I 492 " (cutoff:3.500A) Processing helix chain 'I' and resid 519 through 532 Processing helix chain 'I' and resid 556 through 562 Processing helix chain 'I' and resid 571 through 582 Processing helix chain 'I' and resid 583 through 594 Processing helix chain 'I' and resid 600 through 616 removed outlier: 3.815A pdb=" N LEU I 604 " --> pdb=" O GLN I 600 " (cutoff:3.500A) Processing helix chain 'I' and resid 624 through 636 removed outlier: 4.253A pdb=" N LEU I 628 " --> pdb=" O SER I 624 " (cutoff:3.500A) Processing helix chain 'I' and resid 637 through 647 removed outlier: 3.668A pdb=" N HIS I 647 " --> pdb=" O SER I 643 " (cutoff:3.500A) Processing helix chain 'I' and resid 657 through 669 Processing helix chain 'I' and resid 723 through 737 removed outlier: 3.792A pdb=" N LEU I 734 " --> pdb=" O LEU I 730 " (cutoff:3.500A) Processing helix chain 'I' and resid 751 through 757 removed outlier: 3.800A pdb=" N ARG I 756 " --> pdb=" O ASP I 752 " (cutoff:3.500A) Processing helix chain 'I' and resid 758 through 763 Processing helix chain 'I' and resid 782 through 794 removed outlier: 3.980A pdb=" N ASP I 786 " --> pdb=" O GLN I 782 " (cutoff:3.500A) Processing helix chain 'I' and resid 810 through 822 removed outlier: 4.250A pdb=" N LEU I 822 " --> pdb=" O GLY I 818 " (cutoff:3.500A) Processing helix chain 'I' and resid 837 through 839 No H-bonds generated for 'chain 'I' and resid 837 through 839' Processing helix chain 'I' and resid 840 through 851 Processing helix chain 'I' and resid 868 through 876 removed outlier: 4.341A pdb=" N MET I 876 " --> pdb=" O LEU I 872 " (cutoff:3.500A) Processing helix chain 'I' and resid 893 through 908 removed outlier: 3.985A pdb=" N CYS I 897 " --> pdb=" O LEU I 893 " (cutoff:3.500A) Processing helix chain 'I' and resid 922 through 934 Processing helix chain 'I' and resid 953 through 965 Processing helix chain 'I' and resid 979 through 992 removed outlier: 3.742A pdb=" N VAL I 983 " --> pdb=" O GLY I 979 " (cutoff:3.500A) Processing helix chain 'I' and resid 1008 through 1022 removed outlier: 4.097A pdb=" N LYS I1012 " --> pdb=" O ASN I1008 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLN I1019 " --> pdb=" O LEU I1015 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N GLU I1020 " --> pdb=" O GLU I1016 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLU I1021 " --> pdb=" O ALA I1017 " (cutoff:3.500A) Processing helix chain 'J' and resid 132 through 146 removed outlier: 3.850A pdb=" N TYR J 136 " --> pdb=" O TYR J 132 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER J 146 " --> pdb=" O SER J 142 " (cutoff:3.500A) Processing helix chain 'J' and resid 228 through 242 Processing helix chain 'J' and resid 257 through 261 Processing helix chain 'J' and resid 279 through 286 Processing helix chain 'J' and resid 299 through 303 Processing helix chain 'J' and resid 329 through 336 Processing helix chain 'J' and resid 351 through 356 removed outlier: 3.815A pdb=" N GLN J 355 " --> pdb=" O LEU J 351 " (cutoff:3.500A) Processing helix chain 'J' and resid 370 through 382 Processing helix chain 'J' and resid 389 through 397 Processing helix chain 'J' and resid 407 through 419 removed outlier: 3.905A pdb=" N LYS J 419 " --> pdb=" O CYS J 415 " (cutoff:3.500A) Processing helix chain 'J' and resid 434 through 447 Processing helix chain 'J' and resid 458 through 470 removed outlier: 3.611A pdb=" N GLN J 463 " --> pdb=" O SER J 459 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU J 468 " --> pdb=" O GLY J 464 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ALA J 470 " --> pdb=" O CYS J 466 " (cutoff:3.500A) Processing helix chain 'J' and resid 470 through 475 Processing helix chain 'J' and resid 483 through 489 Processing helix chain 'J' and resid 492 through 502 removed outlier: 3.988A pdb=" N SER J 496 " --> pdb=" O LYS J 492 " (cutoff:3.500A) Processing helix chain 'J' and resid 519 through 532 Processing helix chain 'J' and resid 556 through 562 Processing helix chain 'J' and resid 571 through 582 Processing helix chain 'J' and resid 583 through 594 Processing helix chain 'J' and resid 600 through 616 removed outlier: 3.815A pdb=" N LEU J 604 " --> pdb=" O GLN J 600 " (cutoff:3.500A) Processing helix chain 'J' and resid 624 through 636 removed outlier: 4.253A pdb=" N LEU J 628 " --> pdb=" O SER J 624 " (cutoff:3.500A) Processing helix chain 'J' and resid 637 through 647 removed outlier: 3.669A pdb=" N HIS J 647 " --> pdb=" O SER J 643 " (cutoff:3.500A) Processing helix chain 'J' and resid 657 through 669 Processing helix chain 'J' and resid 723 through 737 removed outlier: 3.793A pdb=" N LEU J 734 " --> pdb=" O LEU J 730 " (cutoff:3.500A) Processing helix chain 'J' and resid 751 through 757 removed outlier: 3.799A pdb=" N ARG J 756 " --> pdb=" O ASP J 752 " (cutoff:3.500A) Processing helix chain 'J' and resid 758 through 763 Processing helix chain 'J' and resid 782 through 794 removed outlier: 3.979A pdb=" N ASP J 786 " --> pdb=" O GLN J 782 " (cutoff:3.500A) Processing helix chain 'J' and resid 810 through 822 removed outlier: 4.250A pdb=" N LEU J 822 " --> pdb=" O GLY J 818 " (cutoff:3.500A) Processing helix chain 'J' and resid 837 through 839 No H-bonds generated for 'chain 'J' and resid 837 through 839' Processing helix chain 'J' and resid 840 through 851 Processing helix chain 'J' and resid 868 through 876 removed outlier: 4.342A pdb=" N MET J 876 " --> pdb=" O LEU J 872 " (cutoff:3.500A) Processing helix chain 'J' and resid 893 through 908 removed outlier: 3.986A pdb=" N CYS J 897 " --> pdb=" O LEU J 893 " (cutoff:3.500A) Processing helix chain 'J' and resid 922 through 934 Processing helix chain 'J' and resid 953 through 965 Processing helix chain 'J' and resid 979 through 992 removed outlier: 3.743A pdb=" N VAL J 983 " --> pdb=" O GLY J 979 " (cutoff:3.500A) Processing helix chain 'J' and resid 1008 through 1022 removed outlier: 4.098A pdb=" N LYS J1012 " --> pdb=" O ASN J1008 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLN J1019 " --> pdb=" O LEU J1015 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N GLU J1020 " --> pdb=" O GLU J1016 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N GLU J1021 " --> pdb=" O ALA J1017 " (cutoff:3.500A) Processing helix chain 'K' and resid 132 through 146 removed outlier: 3.850A pdb=" N TYR K 136 " --> pdb=" O TYR K 132 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER K 146 " --> pdb=" O SER K 142 " (cutoff:3.500A) Processing helix chain 'K' and resid 228 through 242 Processing helix chain 'K' and resid 257 through 261 Processing helix chain 'K' and resid 279 through 286 Processing helix chain 'K' and resid 299 through 303 Processing helix chain 'K' and resid 329 through 336 Processing helix chain 'K' and resid 351 through 356 removed outlier: 3.814A pdb=" N GLN K 355 " --> pdb=" O LEU K 351 " (cutoff:3.500A) Processing helix chain 'K' and resid 370 through 382 Processing helix chain 'K' and resid 389 through 397 Processing helix chain 'K' and resid 407 through 419 removed outlier: 3.904A pdb=" N LYS K 419 " --> pdb=" O CYS K 415 " (cutoff:3.500A) Processing helix chain 'K' and resid 434 through 447 Processing helix chain 'K' and resid 458 through 470 removed outlier: 3.611A pdb=" N GLN K 463 " --> pdb=" O SER K 459 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU K 468 " --> pdb=" O GLY K 464 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ALA K 470 " --> pdb=" O CYS K 466 " (cutoff:3.500A) Processing helix chain 'K' and resid 470 through 475 Processing helix chain 'K' and resid 483 through 489 Processing helix chain 'K' and resid 492 through 502 removed outlier: 3.988A pdb=" N SER K 496 " --> pdb=" O LYS K 492 " (cutoff:3.500A) Processing helix chain 'K' and resid 519 through 532 Processing helix chain 'K' and resid 556 through 562 Processing helix chain 'K' and resid 571 through 582 Processing helix chain 'K' and resid 583 through 594 Processing helix chain 'K' and resid 600 through 616 removed outlier: 3.816A pdb=" N LEU K 604 " --> pdb=" O GLN K 600 " (cutoff:3.500A) Processing helix chain 'K' and resid 624 through 636 removed outlier: 4.252A pdb=" N LEU K 628 " --> pdb=" O SER K 624 " (cutoff:3.500A) Processing helix chain 'K' and resid 637 through 647 removed outlier: 3.668A pdb=" N HIS K 647 " --> pdb=" O SER K 643 " (cutoff:3.500A) Processing helix chain 'K' and resid 657 through 669 Processing helix chain 'K' and resid 723 through 737 removed outlier: 3.792A pdb=" N LEU K 734 " --> pdb=" O LEU K 730 " (cutoff:3.500A) Processing helix chain 'K' and resid 751 through 757 removed outlier: 3.799A pdb=" N ARG K 756 " --> pdb=" O ASP K 752 " (cutoff:3.500A) Processing helix chain 'K' and resid 758 through 763 Processing helix chain 'K' and resid 782 through 794 removed outlier: 3.980A pdb=" N ASP K 786 " --> pdb=" O GLN K 782 " (cutoff:3.500A) Processing helix chain 'K' and resid 810 through 822 removed outlier: 4.250A pdb=" N LEU K 822 " --> pdb=" O GLY K 818 " (cutoff:3.500A) Processing helix chain 'K' and resid 837 through 839 No H-bonds generated for 'chain 'K' and resid 837 through 839' Processing helix chain 'K' and resid 840 through 851 Processing helix chain 'K' and resid 868 through 876 removed outlier: 4.341A pdb=" N MET K 876 " --> pdb=" O LEU K 872 " (cutoff:3.500A) Processing helix chain 'K' and resid 893 through 908 removed outlier: 3.986A pdb=" N CYS K 897 " --> pdb=" O LEU K 893 " (cutoff:3.500A) Processing helix chain 'K' and resid 922 through 934 Processing helix chain 'K' and resid 953 through 965 Processing helix chain 'K' and resid 979 through 992 removed outlier: 3.742A pdb=" N VAL K 983 " --> pdb=" O GLY K 979 " (cutoff:3.500A) Processing helix chain 'K' and resid 1008 through 1022 removed outlier: 4.097A pdb=" N LYS K1012 " --> pdb=" O ASN K1008 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLN K1019 " --> pdb=" O LEU K1015 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N GLU K1020 " --> pdb=" O GLU K1016 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLU K1021 " --> pdb=" O ALA K1017 " (cutoff:3.500A) Processing helix chain 'L' and resid 132 through 146 removed outlier: 3.849A pdb=" N TYR L 136 " --> pdb=" O TYR L 132 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER L 146 " --> pdb=" O SER L 142 " (cutoff:3.500A) Processing helix chain 'L' and resid 228 through 242 Processing helix chain 'L' and resid 257 through 261 Processing helix chain 'L' and resid 279 through 286 Processing helix chain 'L' and resid 299 through 303 Processing helix chain 'L' and resid 329 through 336 Processing helix chain 'L' and resid 351 through 356 removed outlier: 3.816A pdb=" N GLN L 355 " --> pdb=" O LEU L 351 " (cutoff:3.500A) Processing helix chain 'L' and resid 370 through 382 Processing helix chain 'L' and resid 389 through 397 Processing helix chain 'L' and resid 407 through 419 removed outlier: 3.904A pdb=" N LYS L 419 " --> pdb=" O CYS L 415 " (cutoff:3.500A) Processing helix chain 'L' and resid 434 through 447 Processing helix chain 'L' and resid 458 through 470 removed outlier: 3.611A pdb=" N GLN L 463 " --> pdb=" O SER L 459 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU L 468 " --> pdb=" O GLY L 464 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ALA L 470 " --> pdb=" O CYS L 466 " (cutoff:3.500A) Processing helix chain 'L' and resid 470 through 475 Processing helix chain 'L' and resid 483 through 489 Processing helix chain 'L' and resid 492 through 502 removed outlier: 3.988A pdb=" N SER L 496 " --> pdb=" O LYS L 492 " (cutoff:3.500A) Processing helix chain 'L' and resid 519 through 532 Processing helix chain 'L' and resid 556 through 562 Processing helix chain 'L' and resid 571 through 582 Processing helix chain 'L' and resid 583 through 594 Processing helix chain 'L' and resid 600 through 616 removed outlier: 3.815A pdb=" N LEU L 604 " --> pdb=" O GLN L 600 " (cutoff:3.500A) Processing helix chain 'L' and resid 624 through 636 removed outlier: 4.253A pdb=" N LEU L 628 " --> pdb=" O SER L 624 " (cutoff:3.500A) Processing helix chain 'L' and resid 637 through 647 removed outlier: 3.669A pdb=" N HIS L 647 " --> pdb=" O SER L 643 " (cutoff:3.500A) Processing helix chain 'L' and resid 657 through 669 Processing helix chain 'L' and resid 723 through 737 removed outlier: 3.792A pdb=" N LEU L 734 " --> pdb=" O LEU L 730 " (cutoff:3.500A) Processing helix chain 'L' and resid 751 through 757 removed outlier: 3.799A pdb=" N ARG L 756 " --> pdb=" O ASP L 752 " (cutoff:3.500A) Processing helix chain 'L' and resid 758 through 763 Processing helix chain 'L' and resid 782 through 794 removed outlier: 3.979A pdb=" N ASP L 786 " --> pdb=" O GLN L 782 " (cutoff:3.500A) Processing helix chain 'L' and resid 810 through 822 removed outlier: 4.249A pdb=" N LEU L 822 " --> pdb=" O GLY L 818 " (cutoff:3.500A) Processing helix chain 'L' and resid 837 through 839 No H-bonds generated for 'chain 'L' and resid 837 through 839' Processing helix chain 'L' and resid 840 through 851 Processing helix chain 'L' and resid 868 through 876 removed outlier: 4.342A pdb=" N MET L 876 " --> pdb=" O LEU L 872 " (cutoff:3.500A) Processing helix chain 'L' and resid 893 through 908 removed outlier: 3.986A pdb=" N CYS L 897 " --> pdb=" O LEU L 893 " (cutoff:3.500A) Processing helix chain 'L' and resid 922 through 934 Processing helix chain 'L' and resid 953 through 965 Processing helix chain 'L' and resid 979 through 992 removed outlier: 3.742A pdb=" N VAL L 983 " --> pdb=" O GLY L 979 " (cutoff:3.500A) Processing helix chain 'L' and resid 1008 through 1022 removed outlier: 4.097A pdb=" N LYS L1012 " --> pdb=" O ASN L1008 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLN L1019 " --> pdb=" O LEU L1015 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N GLU L1020 " --> pdb=" O GLU L1016 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLU L1021 " --> pdb=" O ALA L1017 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 168 through 170 removed outlier: 4.251A pdb=" N SER A 341 " --> pdb=" O ILE A 293 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N PHE A 295 " --> pdb=" O SER A 341 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N LEU A 343 " --> pdb=" O PHE A 295 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N MET A 297 " --> pdb=" O LEU A 343 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N THR A 345 " --> pdb=" O MET A 297 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 650 through 655 removed outlier: 3.793A pdb=" N ILE A 653 " --> pdb=" O SER A 678 " (cutoff:3.500A) removed outlier: 5.977A pdb=" N LEU A 677 " --> pdb=" O ASP A 744 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 771 through 775 removed outlier: 3.888A pdb=" N LEU A 800 " --> pdb=" O LYS A 828 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N TRP A 830 " --> pdb=" O LEU A 800 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 914 through 916 removed outlier: 3.740A pdb=" N GLU A 944 " --> pdb=" O LEU A 914 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N LEU A 916 " --> pdb=" O GLU A 944 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'A' and resid 972 through 973 Processing sheet with id=AA6, first strand: chain 'B' and resid 168 through 170 removed outlier: 4.252A pdb=" N SER B 341 " --> pdb=" O ILE B 293 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N PHE B 295 " --> pdb=" O SER B 341 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N LEU B 343 " --> pdb=" O PHE B 295 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N MET B 297 " --> pdb=" O LEU B 343 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N THR B 345 " --> pdb=" O MET B 297 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 650 through 655 removed outlier: 3.794A pdb=" N ILE B 653 " --> pdb=" O SER B 678 " (cutoff:3.500A) removed outlier: 5.978A pdb=" N LEU B 677 " --> pdb=" O ASP B 744 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 771 through 775 removed outlier: 3.887A pdb=" N LEU B 800 " --> pdb=" O LYS B 828 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N TRP B 830 " --> pdb=" O LEU B 800 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 914 through 916 removed outlier: 3.740A pdb=" N GLU B 944 " --> pdb=" O LEU B 914 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU B 916 " --> pdb=" O GLU B 944 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA9 Processing sheet with id=AB1, first strand: chain 'B' and resid 972 through 973 Processing sheet with id=AB2, first strand: chain 'C' and resid 168 through 170 removed outlier: 4.252A pdb=" N SER C 341 " --> pdb=" O ILE C 293 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N PHE C 295 " --> pdb=" O SER C 341 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N LEU C 343 " --> pdb=" O PHE C 295 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N MET C 297 " --> pdb=" O LEU C 343 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N THR C 345 " --> pdb=" O MET C 297 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C' and resid 650 through 655 removed outlier: 3.793A pdb=" N ILE C 653 " --> pdb=" O SER C 678 " (cutoff:3.500A) removed outlier: 5.978A pdb=" N LEU C 677 " --> pdb=" O ASP C 744 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C' and resid 771 through 775 removed outlier: 3.888A pdb=" N LEU C 800 " --> pdb=" O LYS C 828 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N TRP C 830 " --> pdb=" O LEU C 800 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'C' and resid 914 through 916 removed outlier: 3.740A pdb=" N GLU C 944 " --> pdb=" O LEU C 914 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU C 916 " --> pdb=" O GLU C 944 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB5 Processing sheet with id=AB6, first strand: chain 'C' and resid 972 through 973 Processing sheet with id=AB7, first strand: chain 'D' and resid 168 through 170 removed outlier: 4.252A pdb=" N SER D 341 " --> pdb=" O ILE D 293 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N PHE D 295 " --> pdb=" O SER D 341 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N LEU D 343 " --> pdb=" O PHE D 295 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N MET D 297 " --> pdb=" O LEU D 343 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N THR D 345 " --> pdb=" O MET D 297 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'D' and resid 650 through 655 removed outlier: 3.794A pdb=" N ILE D 653 " --> pdb=" O SER D 678 " (cutoff:3.500A) removed outlier: 5.977A pdb=" N LEU D 677 " --> pdb=" O ASP D 744 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'D' and resid 771 through 775 removed outlier: 3.888A pdb=" N LEU D 800 " --> pdb=" O LYS D 828 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N TRP D 830 " --> pdb=" O LEU D 800 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'D' and resid 914 through 916 removed outlier: 3.741A pdb=" N GLU D 944 " --> pdb=" O LEU D 914 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU D 916 " --> pdb=" O GLU D 944 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC1 Processing sheet with id=AC2, first strand: chain 'D' and resid 972 through 973 Processing sheet with id=AC3, first strand: chain 'E' and resid 168 through 170 removed outlier: 4.252A pdb=" N SER E 341 " --> pdb=" O ILE E 293 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N PHE E 295 " --> pdb=" O SER E 341 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N LEU E 343 " --> pdb=" O PHE E 295 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N MET E 297 " --> pdb=" O LEU E 343 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N THR E 345 " --> pdb=" O MET E 297 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'E' and resid 650 through 655 removed outlier: 3.793A pdb=" N ILE E 653 " --> pdb=" O SER E 678 " (cutoff:3.500A) removed outlier: 5.978A pdb=" N LEU E 677 " --> pdb=" O ASP E 744 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'E' and resid 771 through 775 removed outlier: 3.888A pdb=" N LEU E 800 " --> pdb=" O LYS E 828 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N TRP E 830 " --> pdb=" O LEU E 800 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'E' and resid 914 through 916 removed outlier: 3.741A pdb=" N GLU E 944 " --> pdb=" O LEU E 914 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU E 916 " --> pdb=" O GLU E 944 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC6 Processing sheet with id=AC7, first strand: chain 'E' and resid 972 through 973 Processing sheet with id=AC8, first strand: chain 'F' and resid 168 through 170 removed outlier: 4.252A pdb=" N SER F 341 " --> pdb=" O ILE F 293 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N PHE F 295 " --> pdb=" O SER F 341 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N LEU F 343 " --> pdb=" O PHE F 295 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N MET F 297 " --> pdb=" O LEU F 343 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N THR F 345 " --> pdb=" O MET F 297 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'F' and resid 650 through 655 removed outlier: 3.794A pdb=" N ILE F 653 " --> pdb=" O SER F 678 " (cutoff:3.500A) removed outlier: 5.977A pdb=" N LEU F 677 " --> pdb=" O ASP F 744 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'F' and resid 771 through 775 removed outlier: 3.888A pdb=" N LEU F 800 " --> pdb=" O LYS F 828 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N TRP F 830 " --> pdb=" O LEU F 800 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'F' and resid 914 through 916 removed outlier: 3.741A pdb=" N GLU F 944 " --> pdb=" O LEU F 914 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU F 916 " --> pdb=" O GLU F 944 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD2 Processing sheet with id=AD3, first strand: chain 'F' and resid 972 through 973 Processing sheet with id=AD4, first strand: chain 'G' and resid 168 through 170 removed outlier: 4.252A pdb=" N SER G 341 " --> pdb=" O ILE G 293 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N PHE G 295 " --> pdb=" O SER G 341 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N LEU G 343 " --> pdb=" O PHE G 295 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N MET G 297 " --> pdb=" O LEU G 343 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N THR G 345 " --> pdb=" O MET G 297 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'G' and resid 650 through 655 removed outlier: 3.793A pdb=" N ILE G 653 " --> pdb=" O SER G 678 " (cutoff:3.500A) removed outlier: 5.978A pdb=" N LEU G 677 " --> pdb=" O ASP G 744 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'G' and resid 771 through 775 removed outlier: 3.888A pdb=" N LEU G 800 " --> pdb=" O LYS G 828 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N TRP G 830 " --> pdb=" O LEU G 800 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'G' and resid 914 through 916 removed outlier: 3.740A pdb=" N GLU G 944 " --> pdb=" O LEU G 914 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU G 916 " --> pdb=" O GLU G 944 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD7 Processing sheet with id=AD8, first strand: chain 'G' and resid 972 through 973 Processing sheet with id=AD9, first strand: chain 'H' and resid 168 through 170 removed outlier: 4.252A pdb=" N SER H 341 " --> pdb=" O ILE H 293 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N PHE H 295 " --> pdb=" O SER H 341 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N LEU H 343 " --> pdb=" O PHE H 295 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N MET H 297 " --> pdb=" O LEU H 343 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N THR H 345 " --> pdb=" O MET H 297 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'H' and resid 650 through 655 removed outlier: 3.794A pdb=" N ILE H 653 " --> pdb=" O SER H 678 " (cutoff:3.500A) removed outlier: 5.978A pdb=" N LEU H 677 " --> pdb=" O ASP H 744 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'H' and resid 771 through 775 removed outlier: 3.887A pdb=" N LEU H 800 " --> pdb=" O LYS H 828 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N TRP H 830 " --> pdb=" O LEU H 800 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'H' and resid 914 through 916 removed outlier: 3.741A pdb=" N GLU H 944 " --> pdb=" O LEU H 914 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU H 916 " --> pdb=" O GLU H 944 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE3 Processing sheet with id=AE4, first strand: chain 'H' and resid 972 through 973 Processing sheet with id=AE5, first strand: chain 'I' and resid 168 through 170 removed outlier: 4.252A pdb=" N SER I 341 " --> pdb=" O ILE I 293 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N PHE I 295 " --> pdb=" O SER I 341 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N LEU I 343 " --> pdb=" O PHE I 295 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N MET I 297 " --> pdb=" O LEU I 343 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N THR I 345 " --> pdb=" O MET I 297 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'I' and resid 650 through 655 removed outlier: 3.794A pdb=" N ILE I 653 " --> pdb=" O SER I 678 " (cutoff:3.500A) removed outlier: 5.978A pdb=" N LEU I 677 " --> pdb=" O ASP I 744 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'I' and resid 771 through 775 removed outlier: 3.888A pdb=" N LEU I 800 " --> pdb=" O LYS I 828 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N TRP I 830 " --> pdb=" O LEU I 800 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'I' and resid 914 through 916 removed outlier: 3.741A pdb=" N GLU I 944 " --> pdb=" O LEU I 914 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU I 916 " --> pdb=" O GLU I 944 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE8 Processing sheet with id=AE9, first strand: chain 'I' and resid 972 through 973 Processing sheet with id=AF1, first strand: chain 'J' and resid 168 through 170 removed outlier: 4.253A pdb=" N SER J 341 " --> pdb=" O ILE J 293 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N PHE J 295 " --> pdb=" O SER J 341 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N LEU J 343 " --> pdb=" O PHE J 295 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N MET J 297 " --> pdb=" O LEU J 343 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N THR J 345 " --> pdb=" O MET J 297 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'J' and resid 650 through 655 removed outlier: 3.793A pdb=" N ILE J 653 " --> pdb=" O SER J 678 " (cutoff:3.500A) removed outlier: 5.978A pdb=" N LEU J 677 " --> pdb=" O ASP J 744 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'J' and resid 771 through 775 removed outlier: 3.888A pdb=" N LEU J 800 " --> pdb=" O LYS J 828 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N TRP J 830 " --> pdb=" O LEU J 800 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'J' and resid 914 through 916 removed outlier: 3.740A pdb=" N GLU J 944 " --> pdb=" O LEU J 914 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU J 916 " --> pdb=" O GLU J 944 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF4 Processing sheet with id=AF5, first strand: chain 'J' and resid 972 through 973 Processing sheet with id=AF6, first strand: chain 'K' and resid 168 through 170 removed outlier: 4.253A pdb=" N SER K 341 " --> pdb=" O ILE K 293 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N PHE K 295 " --> pdb=" O SER K 341 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N LEU K 343 " --> pdb=" O PHE K 295 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N MET K 297 " --> pdb=" O LEU K 343 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N THR K 345 " --> pdb=" O MET K 297 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'K' and resid 650 through 655 removed outlier: 3.794A pdb=" N ILE K 653 " --> pdb=" O SER K 678 " (cutoff:3.500A) removed outlier: 5.979A pdb=" N LEU K 677 " --> pdb=" O ASP K 744 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'K' and resid 771 through 775 removed outlier: 3.888A pdb=" N LEU K 800 " --> pdb=" O LYS K 828 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N TRP K 830 " --> pdb=" O LEU K 800 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'K' and resid 914 through 916 removed outlier: 3.741A pdb=" N GLU K 944 " --> pdb=" O LEU K 914 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU K 916 " --> pdb=" O GLU K 944 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF9 Processing sheet with id=AG1, first strand: chain 'K' and resid 972 through 973 Processing sheet with id=AG2, first strand: chain 'L' and resid 168 through 170 removed outlier: 4.252A pdb=" N SER L 341 " --> pdb=" O ILE L 293 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N PHE L 295 " --> pdb=" O SER L 341 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N LEU L 343 " --> pdb=" O PHE L 295 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N MET L 297 " --> pdb=" O LEU L 343 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N THR L 345 " --> pdb=" O MET L 297 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'L' and resid 650 through 655 removed outlier: 3.794A pdb=" N ILE L 653 " --> pdb=" O SER L 678 " (cutoff:3.500A) removed outlier: 5.978A pdb=" N LEU L 677 " --> pdb=" O ASP L 744 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'L' and resid 771 through 775 removed outlier: 3.888A pdb=" N LEU L 800 " --> pdb=" O LYS L 828 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N TRP L 830 " --> pdb=" O LEU L 800 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'L' and resid 914 through 916 removed outlier: 3.741A pdb=" N GLU L 944 " --> pdb=" O LEU L 914 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU L 916 " --> pdb=" O GLU L 944 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG5 Processing sheet with id=AG6, first strand: chain 'L' and resid 972 through 973 3132 hydrogen bonds defined for protein. 9252 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 36.02 Time building geometry restraints manager: 17.80 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 24284 1.34 - 1.46: 12696 1.46 - 1.58: 40528 1.58 - 1.70: 0 1.70 - 1.82: 816 Bond restraints: 78324 Sorted by residual: bond pdb=" N GLU B 611 " pdb=" CA GLU B 611 " ideal model delta sigma weight residual 1.459 1.479 -0.020 1.21e-02 6.83e+03 2.67e+00 bond pdb=" N GLU L 611 " pdb=" CA GLU L 611 " ideal model delta sigma weight residual 1.459 1.479 -0.020 1.21e-02 6.83e+03 2.61e+00 bond pdb=" N GLU F 611 " pdb=" CA GLU F 611 " ideal model delta sigma weight residual 1.459 1.479 -0.020 1.21e-02 6.83e+03 2.60e+00 bond pdb=" N GLU G 611 " pdb=" CA GLU G 611 " ideal model delta sigma weight residual 1.459 1.478 -0.019 1.21e-02 6.83e+03 2.52e+00 bond pdb=" N GLU K 611 " pdb=" CA GLU K 611 " ideal model delta sigma weight residual 1.459 1.478 -0.019 1.21e-02 6.83e+03 2.52e+00 ... (remaining 78319 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.96: 100436 1.96 - 3.92: 4102 3.92 - 5.88: 887 5.88 - 7.84: 187 7.84 - 9.80: 60 Bond angle restraints: 105672 Sorted by residual: angle pdb=" N GLU C 611 " pdb=" CA GLU C 611 " pdb=" CB GLU C 611 " ideal model delta sigma weight residual 110.12 117.81 -7.69 1.47e+00 4.63e-01 2.74e+01 angle pdb=" N GLU G 611 " pdb=" CA GLU G 611 " pdb=" CB GLU G 611 " ideal model delta sigma weight residual 110.12 117.80 -7.68 1.47e+00 4.63e-01 2.73e+01 angle pdb=" N GLU L 611 " pdb=" CA GLU L 611 " pdb=" CB GLU L 611 " ideal model delta sigma weight residual 110.12 117.79 -7.67 1.47e+00 4.63e-01 2.72e+01 angle pdb=" N GLU B 611 " pdb=" CA GLU B 611 " pdb=" CB GLU B 611 " ideal model delta sigma weight residual 110.12 117.78 -7.66 1.47e+00 4.63e-01 2.72e+01 angle pdb=" N GLU A 611 " pdb=" CA GLU A 611 " pdb=" CB GLU A 611 " ideal model delta sigma weight residual 110.12 117.78 -7.66 1.47e+00 4.63e-01 2.71e+01 ... (remaining 105667 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.81: 42621 17.81 - 35.62: 3819 35.62 - 53.43: 684 53.43 - 71.24: 132 71.24 - 89.05: 24 Dihedral angle restraints: 47280 sinusoidal: 19080 harmonic: 28200 Sorted by residual: dihedral pdb=" CA ARG E 512 " pdb=" C ARG E 512 " pdb=" N PHE E 513 " pdb=" CA PHE E 513 " ideal model delta harmonic sigma weight residual 180.00 -150.55 -29.45 0 5.00e+00 4.00e-02 3.47e+01 dihedral pdb=" CA ARG J 512 " pdb=" C ARG J 512 " pdb=" N PHE J 513 " pdb=" CA PHE J 513 " ideal model delta harmonic sigma weight residual -180.00 -150.56 -29.44 0 5.00e+00 4.00e-02 3.47e+01 dihedral pdb=" CA ARG B 512 " pdb=" C ARG B 512 " pdb=" N PHE B 513 " pdb=" CA PHE B 513 " ideal model delta harmonic sigma weight residual -180.00 -150.56 -29.44 0 5.00e+00 4.00e-02 3.47e+01 ... (remaining 47277 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.060: 9710 0.060 - 0.121: 2127 0.121 - 0.181: 271 0.181 - 0.241: 12 0.241 - 0.301: 24 Chirality restraints: 12144 Sorted by residual: chirality pdb=" CA GLU G 611 " pdb=" N GLU G 611 " pdb=" C GLU G 611 " pdb=" CB GLU G 611 " both_signs ideal model delta sigma weight residual False 2.51 2.21 0.30 2.00e-01 2.50e+01 2.27e+00 chirality pdb=" CA GLU D 611 " pdb=" N GLU D 611 " pdb=" C GLU D 611 " pdb=" CB GLU D 611 " both_signs ideal model delta sigma weight residual False 2.51 2.21 0.30 2.00e-01 2.50e+01 2.27e+00 chirality pdb=" CA GLU H 611 " pdb=" N GLU H 611 " pdb=" C GLU H 611 " pdb=" CB GLU H 611 " both_signs ideal model delta sigma weight residual False 2.51 2.21 0.30 2.00e-01 2.50e+01 2.26e+00 ... (remaining 12141 not shown) Planarity restraints: 13284 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA PHE K 810 " 0.017 2.00e-02 2.50e+03 3.42e-02 1.17e+01 pdb=" C PHE K 810 " -0.059 2.00e-02 2.50e+03 pdb=" O PHE K 810 " 0.022 2.00e-02 2.50e+03 pdb=" N GLY K 811 " 0.020 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA PHE B 810 " -0.017 2.00e-02 2.50e+03 3.42e-02 1.17e+01 pdb=" C PHE B 810 " 0.059 2.00e-02 2.50e+03 pdb=" O PHE B 810 " -0.022 2.00e-02 2.50e+03 pdb=" N GLY B 811 " -0.020 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA PHE A 810 " -0.017 2.00e-02 2.50e+03 3.41e-02 1.17e+01 pdb=" C PHE A 810 " 0.059 2.00e-02 2.50e+03 pdb=" O PHE A 810 " -0.022 2.00e-02 2.50e+03 pdb=" N GLY A 811 " -0.020 2.00e-02 2.50e+03 ... (remaining 13281 not shown) Histogram of nonbonded interaction distances: 2.08 - 2.64: 1788 2.64 - 3.21: 79905 3.21 - 3.77: 123838 3.77 - 4.34: 173167 4.34 - 4.90: 257825 Nonbonded interactions: 636523 Sorted by model distance: nonbonded pdb=" O LEU B 730 " pdb=" OG SER B 733 " model vdw 2.078 3.040 nonbonded pdb=" O LEU H 730 " pdb=" OG SER H 733 " model vdw 2.078 3.040 nonbonded pdb=" O LEU L 730 " pdb=" OG SER L 733 " model vdw 2.078 3.040 nonbonded pdb=" O LEU G 730 " pdb=" OG SER G 733 " model vdw 2.079 3.040 nonbonded pdb=" O LEU C 730 " pdb=" OG SER C 733 " model vdw 2.079 3.040 ... (remaining 636518 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 7.950 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.100 Extract box with map and model: 2.580 Check model and map are aligned: 0.450 Set scattering table: 0.620 Process input model: 126.530 Find NCS groups from input model: 2.450 Set up NCS constraints: 0.360 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.040 Load rotamer database and sin/cos tables:2.190 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 143.280 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5286 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 78324 Z= 0.267 Angle : 0.947 9.797 105672 Z= 0.510 Chirality : 0.051 0.301 12144 Planarity : 0.005 0.051 13284 Dihedral : 13.993 89.047 28920 Min Nonbonded Distance : 2.078 Molprobity Statistics. All-atom Clashscore : 29.03 Ramachandran Plot: Outliers : 0.13 % Allowed : 13.11 % Favored : 86.77 % Rotamer: Outliers : 0.00 % Allowed : 0.46 % Favored : 99.54 % Cbeta Deviations : 0.13 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.88 (0.08), residues: 9528 helix: -0.76 (0.08), residues: 4152 sheet: -3.07 (0.13), residues: 1188 loop : -2.73 (0.09), residues: 4188 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP F 239 HIS 0.005 0.001 HIS G 764 PHE 0.050 0.002 PHE B 726 TYR 0.028 0.002 TYR A 136 ARG 0.022 0.001 ARG F 138 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2545 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2545 time to evaluate : 6.370 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 627 GLU cc_start: 0.7732 (pm20) cc_final: 0.7423 (pm20) REVERT: A 645 MET cc_start: 0.7150 (mmp) cc_final: 0.6821 (mmp) REVERT: A 659 MET cc_start: 0.7107 (tpt) cc_final: 0.6869 (tpt) REVERT: A 679 LEU cc_start: 0.8322 (mt) cc_final: 0.7873 (mt) REVERT: A 734 LEU cc_start: 0.8381 (mt) cc_final: 0.7454 (mt) REVERT: A 770 GLN cc_start: 0.3925 (mm110) cc_final: 0.2814 (mm110) REVERT: A 772 LEU cc_start: 0.8317 (tp) cc_final: 0.8041 (tt) REVERT: A 774 LEU cc_start: 0.7687 (mt) cc_final: 0.7224 (mt) REVERT: A 784 CYS cc_start: 0.8167 (m) cc_final: 0.7664 (m) REVERT: A 796 LYS cc_start: 0.7279 (mmmm) cc_final: 0.6144 (tppp) REVERT: A 798 VAL cc_start: 0.8086 (m) cc_final: 0.7408 (m) REVERT: A 810 PHE cc_start: 0.6728 (t80) cc_final: 0.6269 (t80) REVERT: A 813 ARG cc_start: 0.8348 (mtp85) cc_final: 0.8009 (mtp180) REVERT: A 814 LEU cc_start: 0.8683 (mt) cc_final: 0.8441 (mt) REVERT: A 831 LEU cc_start: 0.8587 (mp) cc_final: 0.8368 (mp) REVERT: A 844 LEU cc_start: 0.9121 (mp) cc_final: 0.8863 (mm) REVERT: A 854 LEU cc_start: 0.8097 (tp) cc_final: 0.7499 (tp) REVERT: A 871 VAL cc_start: 0.6209 (t) cc_final: 0.5725 (t) REVERT: A 874 GLU cc_start: 0.7635 (pp20) cc_final: 0.7323 (pp20) REVERT: A 884 GLN cc_start: 0.7602 (mm-40) cc_final: 0.6961 (mm-40) REVERT: A 912 THR cc_start: 0.7326 (t) cc_final: 0.6975 (t) REVERT: A 924 THR cc_start: 0.4252 (p) cc_final: 0.2257 (t) REVERT: A 931 GLU cc_start: 0.8145 (mt-10) cc_final: 0.7710 (mt-10) REVERT: A 935 HIS cc_start: 0.7798 (t-90) cc_final: 0.7520 (t70) REVERT: A 942 MET cc_start: 0.3384 (mtt) cc_final: 0.2677 (mtt) REVERT: A 970 LYS cc_start: 0.7451 (pttp) cc_final: 0.7081 (pttp) REVERT: A 972 ASN cc_start: 0.3072 (m-40) cc_final: 0.1989 (m-40) REVERT: A 981 LEU cc_start: 0.8437 (mm) cc_final: 0.8183 (mm) REVERT: A 1016 GLU cc_start: 0.8686 (pt0) cc_final: 0.8389 (pt0) REVERT: A 1022 LYS cc_start: 0.7751 (mppt) cc_final: 0.7348 (mppt) REVERT: B 381 TYR cc_start: 0.7695 (t80) cc_final: 0.7153 (t80) REVERT: B 409 LEU cc_start: 0.6850 (mt) cc_final: 0.6418 (mp) REVERT: B 484 ASP cc_start: 0.7597 (p0) cc_final: 0.7333 (p0) REVERT: B 524 PHE cc_start: 0.6323 (t80) cc_final: 0.5939 (t80) REVERT: B 650 LYS cc_start: 0.7964 (tttt) cc_final: 0.7499 (tttt) REVERT: B 652 GLU cc_start: 0.5876 (mp0) cc_final: 0.5506 (mp0) REVERT: B 679 LEU cc_start: 0.8407 (mt) cc_final: 0.8123 (mt) REVERT: B 774 LEU cc_start: 0.7723 (mt) cc_final: 0.7401 (mt) REVERT: B 784 CYS cc_start: 0.8316 (m) cc_final: 0.7826 (m) REVERT: B 815 LEU cc_start: 0.8674 (tp) cc_final: 0.8425 (tp) REVERT: B 817 VAL cc_start: 0.8328 (m) cc_final: 0.8090 (m) REVERT: B 820 LYS cc_start: 0.8429 (pttm) cc_final: 0.7904 (pttm) REVERT: B 828 LYS cc_start: 0.8438 (mmtt) cc_final: 0.7688 (mmtt) REVERT: B 831 LEU cc_start: 0.8544 (mp) cc_final: 0.8238 (mp) REVERT: B 844 LEU cc_start: 0.9148 (mp) cc_final: 0.8883 (mm) REVERT: B 858 TYR cc_start: 0.6842 (m-80) cc_final: 0.6598 (m-80) REVERT: B 874 GLU cc_start: 0.7516 (pp20) cc_final: 0.7314 (pp20) REVERT: B 882 ASN cc_start: 0.7800 (t0) cc_final: 0.6964 (t0) REVERT: B 901 LEU cc_start: 0.8168 (mt) cc_final: 0.7946 (mt) REVERT: B 916 LEU cc_start: 0.8164 (mm) cc_final: 0.7804 (mm) REVERT: B 935 HIS cc_start: 0.7801 (t-90) cc_final: 0.7441 (t70) REVERT: B 937 ASP cc_start: 0.6037 (t0) cc_final: 0.5364 (t0) REVERT: B 939 LYS cc_start: 0.7760 (mppt) cc_final: 0.6939 (mppt) REVERT: B 941 GLN cc_start: 0.7614 (mm-40) cc_final: 0.7355 (mm-40) REVERT: B 970 LYS cc_start: 0.7028 (pttp) cc_final: 0.5923 (pttp) REVERT: B 971 LEU cc_start: 0.8110 (tp) cc_final: 0.6893 (tp) REVERT: C 376 GLU cc_start: 0.7597 (mm-30) cc_final: 0.7349 (mm-30) REVERT: C 381 TYR cc_start: 0.7967 (t80) cc_final: 0.7270 (t80) REVERT: C 484 ASP cc_start: 0.7456 (p0) cc_final: 0.7225 (p0) REVERT: C 486 ARG cc_start: 0.7681 (tmm160) cc_final: 0.7254 (tmm-80) REVERT: C 524 PHE cc_start: 0.6164 (t80) cc_final: 0.5636 (t80) REVERT: C 646 ASP cc_start: 0.7592 (m-30) cc_final: 0.7345 (m-30) REVERT: C 650 LYS cc_start: 0.7838 (tttt) cc_final: 0.7612 (tttt) REVERT: C 653 ILE cc_start: 0.8133 (pt) cc_final: 0.7907 (pt) REVERT: C 654 ASN cc_start: 0.8227 (m110) cc_final: 0.7262 (t0) REVERT: C 659 MET cc_start: 0.7052 (tpt) cc_final: 0.6728 (tpt) REVERT: C 679 LEU cc_start: 0.8313 (mt) cc_final: 0.8083 (mt) REVERT: C 768 ASN cc_start: 0.6348 (m-40) cc_final: 0.5896 (m110) REVERT: C 769 ILE cc_start: 0.7896 (mm) cc_final: 0.7644 (mm) REVERT: C 771 ARG cc_start: 0.7640 (ptp90) cc_final: 0.7439 (ptp90) REVERT: C 781 HIS cc_start: 0.6232 (t70) cc_final: 0.5586 (t70) REVERT: C 784 CYS cc_start: 0.8339 (m) cc_final: 0.7804 (m) REVERT: C 787 ILE cc_start: 0.8695 (pt) cc_final: 0.8357 (mt) REVERT: C 813 ARG cc_start: 0.8466 (mtp85) cc_final: 0.7862 (mtp180) REVERT: C 815 LEU cc_start: 0.8364 (tp) cc_final: 0.8067 (tp) REVERT: C 826 LEU cc_start: 0.8062 (tp) cc_final: 0.6327 (tp) REVERT: C 828 LYS cc_start: 0.8315 (mmtt) cc_final: 0.7566 (mmtt) REVERT: C 831 LEU cc_start: 0.8208 (mp) cc_final: 0.7849 (mp) REVERT: C 854 LEU cc_start: 0.8319 (tp) cc_final: 0.7799 (tp) REVERT: C 874 GLU cc_start: 0.7587 (pp20) cc_final: 0.7335 (pp20) REVERT: C 901 LEU cc_start: 0.7848 (mt) cc_final: 0.7549 (mt) REVERT: C 913 HIS cc_start: 0.7816 (m90) cc_final: 0.7273 (m-70) REVERT: C 935 HIS cc_start: 0.7730 (t-90) cc_final: 0.7444 (t70) REVERT: C 941 GLN cc_start: 0.7486 (mm-40) cc_final: 0.6953 (mm-40) REVERT: C 943 LEU cc_start: 0.8453 (tp) cc_final: 0.7928 (tp) REVERT: C 971 LEU cc_start: 0.7862 (tp) cc_final: 0.7299 (tp) REVERT: C 1010 GLU cc_start: 0.7598 (pm20) cc_final: 0.5502 (pm20) REVERT: D 137 ARG cc_start: 0.8446 (ptt90) cc_final: 0.8025 (ttp80) REVERT: D 435 THR cc_start: 0.8116 (m) cc_final: 0.7881 (p) REVERT: D 484 ASP cc_start: 0.8094 (p0) cc_final: 0.7866 (p0) REVERT: D 652 GLU cc_start: 0.6217 (mp0) cc_final: 0.5972 (mp0) REVERT: D 661 HIS cc_start: 0.7348 (m-70) cc_final: 0.6976 (m-70) REVERT: D 669 LYS cc_start: 0.8121 (ptpp) cc_final: 0.7708 (ptpp) REVERT: D 677 LEU cc_start: 0.8671 (tp) cc_final: 0.8463 (tp) REVERT: D 679 LEU cc_start: 0.8425 (mt) cc_final: 0.7967 (mt) REVERT: D 731 PHE cc_start: 0.7543 (m-10) cc_final: 0.7253 (m-10) REVERT: D 758 LEU cc_start: 0.7837 (tp) cc_final: 0.7631 (tp) REVERT: D 784 CYS cc_start: 0.8193 (m) cc_final: 0.7800 (m) REVERT: D 810 PHE cc_start: 0.6509 (t80) cc_final: 0.6132 (t80) REVERT: D 826 LEU cc_start: 0.8201 (tp) cc_final: 0.6968 (tp) REVERT: D 831 LEU cc_start: 0.8613 (mp) cc_final: 0.8204 (mp) REVERT: D 871 VAL cc_start: 0.5969 (t) cc_final: 0.5463 (t) REVERT: D 874 GLU cc_start: 0.7615 (pp20) cc_final: 0.7344 (pp20) REVERT: D 916 LEU cc_start: 0.8415 (mm) cc_final: 0.8073 (mm) REVERT: D 1010 GLU cc_start: 0.7858 (pm20) cc_final: 0.6988 (pm20) REVERT: D 1016 GLU cc_start: 0.8735 (pt0) cc_final: 0.8378 (pt0) REVERT: E 484 ASP cc_start: 0.7742 (p0) cc_final: 0.7440 (p0) REVERT: E 524 PHE cc_start: 0.6530 (t80) cc_final: 0.5997 (t80) REVERT: E 530 TYR cc_start: 0.7239 (m-80) cc_final: 0.6212 (m-80) REVERT: E 645 MET cc_start: 0.7075 (mmp) cc_final: 0.6625 (mmp) REVERT: E 731 PHE cc_start: 0.7665 (m-10) cc_final: 0.7421 (m-80) REVERT: E 745 LEU cc_start: 0.8533 (mt) cc_final: 0.8311 (mt) REVERT: E 756 ARG cc_start: 0.8827 (tpp80) cc_final: 0.7990 (mmt180) REVERT: E 781 HIS cc_start: 0.6698 (t70) cc_final: 0.6138 (t70) REVERT: E 784 CYS cc_start: 0.8029 (m) cc_final: 0.7451 (m) REVERT: E 815 LEU cc_start: 0.8651 (tp) cc_final: 0.8207 (mt) REVERT: E 820 LYS cc_start: 0.8265 (pttm) cc_final: 0.8000 (pttm) REVERT: E 826 LEU cc_start: 0.8029 (tp) cc_final: 0.7598 (tp) REVERT: E 828 LYS cc_start: 0.8318 (mmtt) cc_final: 0.7306 (mmtt) REVERT: E 831 LEU cc_start: 0.8582 (mp) cc_final: 0.8285 (mp) REVERT: E 854 LEU cc_start: 0.8346 (tp) cc_final: 0.7699 (tp) REVERT: E 874 GLU cc_start: 0.7512 (pp20) cc_final: 0.7299 (pp20) REVERT: E 884 GLN cc_start: 0.7553 (mm-40) cc_final: 0.7136 (mm110) REVERT: E 901 LEU cc_start: 0.7932 (mt) cc_final: 0.7729 (mt) REVERT: E 912 THR cc_start: 0.7317 (t) cc_final: 0.6933 (t) REVERT: E 935 HIS cc_start: 0.8033 (t-90) cc_final: 0.7686 (t70) REVERT: E 956 TRP cc_start: 0.7316 (t60) cc_final: 0.6969 (t60) REVERT: E 971 LEU cc_start: 0.7966 (tp) cc_final: 0.6816 (tp) REVERT: E 1010 GLU cc_start: 0.7692 (pm20) cc_final: 0.6821 (pm20) REVERT: E 1012 LYS cc_start: 0.8529 (mmtt) cc_final: 0.8013 (mmtt) REVERT: E 1016 GLU cc_start: 0.8689 (pt0) cc_final: 0.8301 (pt0) REVERT: E 1022 LYS cc_start: 0.7899 (mppt) cc_final: 0.7681 (mppt) REVERT: F 559 LEU cc_start: 0.8246 (pp) cc_final: 0.7800 (pp) REVERT: F 637 GLU cc_start: 0.7469 (tm-30) cc_final: 0.7268 (tp30) REVERT: F 645 MET cc_start: 0.7066 (mmp) cc_final: 0.6675 (mmp) REVERT: F 659 MET cc_start: 0.7312 (tpt) cc_final: 0.7086 (tpt) REVERT: F 664 SER cc_start: 0.8672 (p) cc_final: 0.8445 (p) REVERT: F 669 LYS cc_start: 0.7849 (ptpp) cc_final: 0.7324 (ptpp) REVERT: F 731 PHE cc_start: 0.7748 (m-10) cc_final: 0.7423 (m-10) REVERT: F 784 CYS cc_start: 0.7911 (m) cc_final: 0.7434 (m) REVERT: F 791 LEU cc_start: 0.8297 (mt) cc_final: 0.8036 (mt) REVERT: F 803 SER cc_start: 0.7531 (m) cc_final: 0.7195 (m) REVERT: F 810 PHE cc_start: 0.6737 (t80) cc_final: 0.6293 (t80) REVERT: F 831 LEU cc_start: 0.8698 (mp) cc_final: 0.8433 (mp) REVERT: F 854 LEU cc_start: 0.8062 (tp) cc_final: 0.7854 (tp) REVERT: F 871 VAL cc_start: 0.6109 (t) cc_final: 0.5717 (t) REVERT: F 874 GLU cc_start: 0.7420 (pp20) cc_final: 0.7147 (pp20) REVERT: F 884 GLN cc_start: 0.7628 (mm-40) cc_final: 0.6905 (mm110) REVERT: F 885 LYS cc_start: 0.7819 (mttp) cc_final: 0.7541 (mttp) REVERT: F 910 ASN cc_start: 0.7834 (p0) cc_final: 0.7470 (p0) REVERT: F 912 THR cc_start: 0.7270 (t) cc_final: 0.6905 (t) REVERT: F 915 TYR cc_start: 0.7062 (m-10) cc_final: 0.6744 (m-10) REVERT: F 924 THR cc_start: 0.3994 (p) cc_final: 0.2063 (t) REVERT: F 935 HIS cc_start: 0.7760 (t-90) cc_final: 0.7380 (t70) REVERT: F 946 ASP cc_start: 0.7141 (t0) cc_final: 0.6908 (t0) REVERT: F 955 CYS cc_start: 0.8577 (m) cc_final: 0.8104 (p) REVERT: F 970 LYS cc_start: 0.7337 (pttp) cc_final: 0.7007 (pttp) REVERT: F 981 LEU cc_start: 0.8461 (mm) cc_final: 0.8195 (mm) REVERT: F 1016 GLU cc_start: 0.8682 (pt0) cc_final: 0.8439 (pt0) REVERT: F 1022 LYS cc_start: 0.7911 (mppt) cc_final: 0.7442 (mppt) REVERT: G 205 PHE cc_start: 0.6423 (t80) cc_final: 0.6066 (t80) REVERT: G 376 GLU cc_start: 0.7906 (mm-30) cc_final: 0.7338 (mm-30) REVERT: G 484 ASP cc_start: 0.8463 (p0) cc_final: 0.8253 (p0) REVERT: G 645 MET cc_start: 0.7077 (mmp) cc_final: 0.6651 (mmp) REVERT: G 659 MET cc_start: 0.7215 (tpt) cc_final: 0.6787 (tpt) REVERT: G 677 LEU cc_start: 0.8589 (tp) cc_final: 0.8355 (tp) REVERT: G 679 LEU cc_start: 0.8328 (mt) cc_final: 0.7943 (mt) REVERT: G 731 PHE cc_start: 0.7604 (m-10) cc_final: 0.7373 (m-10) REVERT: G 758 LEU cc_start: 0.8137 (tp) cc_final: 0.7822 (tp) REVERT: G 774 LEU cc_start: 0.7616 (mt) cc_final: 0.7223 (mt) REVERT: G 784 CYS cc_start: 0.7994 (m) cc_final: 0.7536 (m) REVERT: G 796 LYS cc_start: 0.7306 (mmmm) cc_final: 0.6125 (mmmm) REVERT: G 798 VAL cc_start: 0.8041 (m) cc_final: 0.7390 (m) REVERT: G 810 PHE cc_start: 0.6848 (t80) cc_final: 0.6414 (t80) REVERT: G 813 ARG cc_start: 0.8197 (mtp85) cc_final: 0.7899 (mtp180) REVERT: G 814 LEU cc_start: 0.8759 (mt) cc_final: 0.8481 (mt) REVERT: G 815 LEU cc_start: 0.8801 (tp) cc_final: 0.8570 (mt) REVERT: G 828 LYS cc_start: 0.8362 (mmtt) cc_final: 0.7821 (mmtt) REVERT: G 831 LEU cc_start: 0.8517 (mp) cc_final: 0.8208 (mp) REVERT: G 848 LEU cc_start: 0.8357 (tp) cc_final: 0.8017 (tp) REVERT: G 871 VAL cc_start: 0.6162 (t) cc_final: 0.5828 (t) REVERT: G 874 GLU cc_start: 0.7570 (pp20) cc_final: 0.7089 (pp20) REVERT: G 955 CYS cc_start: 0.8545 (m) cc_final: 0.8034 (p) REVERT: G 969 ARG cc_start: 0.7358 (mmp80) cc_final: 0.6857 (mmp80) REVERT: G 983 VAL cc_start: 0.8471 (m) cc_final: 0.7825 (p) REVERT: G 1010 GLU cc_start: 0.7970 (pm20) cc_final: 0.7404 (pm20) REVERT: G 1016 GLU cc_start: 0.8677 (pt0) cc_final: 0.8474 (pt0) REVERT: H 228 LYS cc_start: 0.7639 (pptt) cc_final: 0.7300 (pptt) REVERT: H 413 ILE cc_start: 0.8335 (tt) cc_final: 0.7998 (tp) REVERT: H 677 LEU cc_start: 0.8750 (tp) cc_final: 0.8396 (tp) REVERT: H 679 LEU cc_start: 0.8487 (mt) cc_final: 0.8021 (mt) REVERT: H 731 PHE cc_start: 0.7610 (m-10) cc_final: 0.7380 (m-10) REVERT: H 758 LEU cc_start: 0.7851 (tp) cc_final: 0.7617 (tp) REVERT: H 784 CYS cc_start: 0.8168 (m) cc_final: 0.7851 (m) REVERT: H 799 GLU cc_start: 0.7133 (pp20) cc_final: 0.6658 (pp20) REVERT: H 800 LEU cc_start: 0.8384 (tt) cc_final: 0.8181 (tt) REVERT: H 810 PHE cc_start: 0.6704 (t80) cc_final: 0.6317 (t80) REVERT: H 814 LEU cc_start: 0.8644 (mt) cc_final: 0.8401 (mt) REVERT: H 817 VAL cc_start: 0.8101 (m) cc_final: 0.7859 (t) REVERT: H 820 LYS cc_start: 0.8277 (pttm) cc_final: 0.7871 (pttm) REVERT: H 828 LYS cc_start: 0.8415 (mmtt) cc_final: 0.8010 (mmtt) REVERT: H 838 SER cc_start: 0.8929 (p) cc_final: 0.8628 (p) REVERT: H 844 LEU cc_start: 0.9017 (mp) cc_final: 0.8793 (mm) REVERT: H 848 LEU cc_start: 0.8422 (tp) cc_final: 0.8203 (tp) REVERT: H 858 TYR cc_start: 0.7030 (m-80) cc_final: 0.6819 (m-80) REVERT: H 874 GLU cc_start: 0.7470 (pp20) cc_final: 0.6963 (tp30) REVERT: H 875 LYS cc_start: 0.8006 (mttp) cc_final: 0.7644 (mttm) REVERT: H 882 ASN cc_start: 0.7927 (t0) cc_final: 0.7191 (t0) REVERT: H 885 LYS cc_start: 0.7565 (mttp) cc_final: 0.7302 (mttp) REVERT: H 901 LEU cc_start: 0.8233 (mt) cc_final: 0.7982 (mt) REVERT: H 909 GLN cc_start: 0.8399 (mm-40) cc_final: 0.7894 (mm-40) REVERT: H 910 ASN cc_start: 0.8208 (p0) cc_final: 0.7864 (p0) REVERT: H 916 LEU cc_start: 0.8194 (mm) cc_final: 0.7867 (mm) REVERT: H 939 LYS cc_start: 0.7599 (mppt) cc_final: 0.6726 (mppt) REVERT: H 941 GLN cc_start: 0.7685 (mm-40) cc_final: 0.7348 (mm-40) REVERT: H 971 LEU cc_start: 0.7965 (tp) cc_final: 0.7032 (tp) REVERT: H 1010 GLU cc_start: 0.7802 (pm20) cc_final: 0.7032 (pm20) REVERT: H 1016 GLU cc_start: 0.8669 (pt0) cc_final: 0.8401 (pt0) REVERT: I 137 ARG cc_start: 0.8368 (ptt90) cc_final: 0.7928 (ttp-110) REVERT: I 522 GLN cc_start: 0.7516 (tm-30) cc_final: 0.7302 (tm-30) REVERT: I 650 LYS cc_start: 0.8078 (tttt) cc_final: 0.7824 (tttt) REVERT: I 652 GLU cc_start: 0.5946 (mp0) cc_final: 0.5704 (mp0) REVERT: I 659 MET cc_start: 0.7215 (tpt) cc_final: 0.6753 (tpt) REVERT: I 679 LEU cc_start: 0.8329 (mt) cc_final: 0.8116 (mt) REVERT: I 731 PHE cc_start: 0.7690 (m-10) cc_final: 0.7394 (m-10) REVERT: I 758 LEU cc_start: 0.7840 (tp) cc_final: 0.7631 (tp) REVERT: I 774 LEU cc_start: 0.7777 (mt) cc_final: 0.7379 (mt) REVERT: I 784 CYS cc_start: 0.7948 (m) cc_final: 0.7730 (m) REVERT: I 799 GLU cc_start: 0.6910 (pp20) cc_final: 0.6641 (pp20) REVERT: I 810 PHE cc_start: 0.6726 (t80) cc_final: 0.6402 (t80) REVERT: I 814 LEU cc_start: 0.8582 (mt) cc_final: 0.8280 (mt) REVERT: I 844 LEU cc_start: 0.9013 (mp) cc_final: 0.8669 (mm) REVERT: I 858 TYR cc_start: 0.7010 (m-80) cc_final: 0.6615 (m-80) REVERT: I 871 VAL cc_start: 0.6146 (t) cc_final: 0.5891 (t) REVERT: I 874 GLU cc_start: 0.7386 (pp20) cc_final: 0.7073 (pp20) REVERT: I 882 ASN cc_start: 0.7898 (t0) cc_final: 0.7226 (t0) REVERT: I 913 HIS cc_start: 0.7696 (m90) cc_final: 0.7272 (m170) REVERT: I 935 HIS cc_start: 0.7876 (t-90) cc_final: 0.7673 (t70) REVERT: I 955 CYS cc_start: 0.8292 (m) cc_final: 0.7754 (m) REVERT: I 970 LYS cc_start: 0.7109 (pttp) cc_final: 0.4960 (pttp) REVERT: I 1002 LEU cc_start: 0.8086 (mm) cc_final: 0.7404 (mm) REVERT: I 1010 GLU cc_start: 0.7542 (pm20) cc_final: 0.6795 (pm20) REVERT: J 523 GLU cc_start: 0.7581 (mt-10) cc_final: 0.7377 (mt-10) REVERT: J 677 LEU cc_start: 0.8577 (tp) cc_final: 0.8165 (tp) REVERT: J 679 LEU cc_start: 0.8369 (mt) cc_final: 0.7970 (mt) REVERT: J 731 PHE cc_start: 0.7781 (m-10) cc_final: 0.7577 (m-10) REVERT: J 783 CYS cc_start: 0.7632 (p) cc_final: 0.7401 (p) REVERT: J 784 CYS cc_start: 0.7888 (m) cc_final: 0.7309 (m) REVERT: J 810 PHE cc_start: 0.6675 (t80) cc_final: 0.6229 (t80) REVERT: J 820 LYS cc_start: 0.8111 (pttm) cc_final: 0.7682 (pttm) REVERT: J 826 LEU cc_start: 0.8241 (tp) cc_final: 0.7532 (tp) REVERT: J 828 LYS cc_start: 0.8391 (mmtt) cc_final: 0.7625 (mmtt) REVERT: J 844 LEU cc_start: 0.9105 (mp) cc_final: 0.8835 (mm) REVERT: J 874 GLU cc_start: 0.7487 (pp20) cc_final: 0.7236 (pp20) REVERT: J 909 GLN cc_start: 0.7834 (mm-40) cc_final: 0.7555 (mm-40) REVERT: J 929 LEU cc_start: 0.8687 (mt) cc_final: 0.8483 (mt) REVERT: J 935 HIS cc_start: 0.7654 (t-90) cc_final: 0.7349 (t70) REVERT: J 942 MET cc_start: 0.3171 (mtt) cc_final: 0.2836 (mtt) REVERT: J 946 ASP cc_start: 0.7130 (t0) cc_final: 0.6864 (t0) REVERT: J 955 CYS cc_start: 0.8712 (m) cc_final: 0.8487 (m) REVERT: J 970 LYS cc_start: 0.7292 (pttp) cc_final: 0.6927 (pttp) REVERT: J 971 LEU cc_start: 0.7864 (tp) cc_final: 0.6847 (tp) REVERT: J 1002 LEU cc_start: 0.8276 (mm) cc_final: 0.7298 (mp) REVERT: J 1010 GLU cc_start: 0.7733 (pm20) cc_final: 0.7106 (pm20) REVERT: J 1022 LYS cc_start: 0.7696 (mppt) cc_final: 0.7160 (mppt) REVERT: K 524 PHE cc_start: 0.6457 (t80) cc_final: 0.6120 (t80) REVERT: K 530 TYR cc_start: 0.7222 (m-80) cc_final: 0.6745 (m-80) REVERT: K 562 ASN cc_start: 0.7183 (t0) cc_final: 0.6935 (t0) REVERT: K 632 LEU cc_start: 0.8701 (mm) cc_final: 0.8452 (mm) REVERT: K 653 ILE cc_start: 0.8239 (pt) cc_final: 0.8015 (pt) REVERT: K 659 MET cc_start: 0.7139 (tpt) cc_final: 0.6802 (tpt) REVERT: K 679 LEU cc_start: 0.8367 (mt) cc_final: 0.8154 (mt) REVERT: K 731 PHE cc_start: 0.7623 (m-10) cc_final: 0.7349 (m-10) REVERT: K 784 CYS cc_start: 0.8033 (m) cc_final: 0.7802 (m) REVERT: K 799 GLU cc_start: 0.7082 (pp20) cc_final: 0.6603 (pp20) REVERT: K 801 ASP cc_start: 0.7659 (t0) cc_final: 0.7413 (t0) REVERT: K 803 SER cc_start: 0.7566 (m) cc_final: 0.7269 (m) REVERT: K 814 LEU cc_start: 0.8546 (mt) cc_final: 0.8260 (mt) REVERT: K 831 LEU cc_start: 0.8409 (mp) cc_final: 0.8162 (mp) REVERT: K 854 LEU cc_start: 0.8106 (tp) cc_final: 0.7625 (tp) REVERT: K 858 TYR cc_start: 0.6933 (m-80) cc_final: 0.6710 (m-80) REVERT: K 882 ASN cc_start: 0.7701 (t0) cc_final: 0.6877 (t0) REVERT: K 884 GLN cc_start: 0.7550 (mm-40) cc_final: 0.7254 (mm-40) REVERT: K 901 LEU cc_start: 0.8132 (mt) cc_final: 0.7922 (mt) REVERT: K 935 HIS cc_start: 0.7865 (t-90) cc_final: 0.7603 (t70) REVERT: K 956 TRP cc_start: 0.7453 (t60) cc_final: 0.7224 (t60) REVERT: K 960 THR cc_start: 0.8263 (p) cc_final: 0.7950 (p) REVERT: K 983 VAL cc_start: 0.8336 (m) cc_final: 0.8027 (p) REVERT: L 373 LYS cc_start: 0.6060 (pptt) cc_final: 0.5720 (pptt) REVERT: L 376 GLU cc_start: 0.7814 (mm-30) cc_final: 0.7000 (mm-30) REVERT: L 377 TYR cc_start: 0.6755 (t80) cc_final: 0.6542 (t80) REVERT: L 381 TYR cc_start: 0.8023 (t80) cc_final: 0.7771 (t80) REVERT: L 659 MET cc_start: 0.7261 (tpt) cc_final: 0.6987 (tpt) REVERT: L 679 LEU cc_start: 0.8471 (mt) cc_final: 0.8268 (mt) REVERT: L 731 PHE cc_start: 0.7616 (m-10) cc_final: 0.7383 (m-10) REVERT: L 758 LEU cc_start: 0.7870 (tp) cc_final: 0.7667 (tp) REVERT: L 768 ASN cc_start: 0.6434 (m-40) cc_final: 0.5931 (m110) REVERT: L 774 LEU cc_start: 0.7479 (mt) cc_final: 0.7125 (mt) REVERT: L 784 CYS cc_start: 0.8319 (m) cc_final: 0.7784 (m) REVERT: L 787 ILE cc_start: 0.8779 (pt) cc_final: 0.8404 (mt) REVERT: L 795 GLN cc_start: 0.7462 (mp-120) cc_final: 0.6938 (mp-120) REVERT: L 799 GLU cc_start: 0.6913 (pp20) cc_final: 0.6442 (pp20) REVERT: L 800 LEU cc_start: 0.8241 (tt) cc_final: 0.8017 (tt) REVERT: L 810 PHE cc_start: 0.6563 (t80) cc_final: 0.6330 (t80) REVERT: L 813 ARG cc_start: 0.8263 (mtp85) cc_final: 0.8026 (mtp180) REVERT: L 815 LEU cc_start: 0.8716 (tp) cc_final: 0.8470 (tp) REVERT: L 820 LYS cc_start: 0.8556 (pttm) cc_final: 0.8028 (pttm) REVERT: L 826 LEU cc_start: 0.8009 (tp) cc_final: 0.7239 (tp) REVERT: L 828 LYS cc_start: 0.8522 (mmtt) cc_final: 0.7690 (mmtt) REVERT: L 831 LEU cc_start: 0.8467 (mp) cc_final: 0.8245 (mp) REVERT: L 854 LEU cc_start: 0.8416 (tp) cc_final: 0.7675 (tp) REVERT: L 871 VAL cc_start: 0.5980 (t) cc_final: 0.5560 (t) REVERT: L 874 GLU cc_start: 0.7663 (pp20) cc_final: 0.7351 (pp20) REVERT: L 882 ASN cc_start: 0.7503 (t0) cc_final: 0.6815 (t0) REVERT: L 901 LEU cc_start: 0.8274 (mt) cc_final: 0.8042 (mt) REVERT: L 916 LEU cc_start: 0.8175 (mm) cc_final: 0.7800 (mm) REVERT: L 941 GLN cc_start: 0.7589 (mm-40) cc_final: 0.7369 (mm-40) REVERT: L 983 VAL cc_start: 0.8435 (m) cc_final: 0.8075 (p) REVERT: L 1010 GLU cc_start: 0.7700 (pm20) cc_final: 0.7478 (pm20) REVERT: L 1022 LYS cc_start: 0.8213 (mppt) cc_final: 0.7984 (ttmt) outliers start: 0 outliers final: 0 residues processed: 2545 average time/residue: 0.7111 time to fit residues: 3089.9231 Evaluate side-chains 2258 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2258 time to evaluate : 6.341 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 810 optimal weight: 9.9990 chunk 727 optimal weight: 5.9990 chunk 403 optimal weight: 9.9990 chunk 248 optimal weight: 7.9990 chunk 490 optimal weight: 1.9990 chunk 388 optimal weight: 4.9990 chunk 752 optimal weight: 20.0000 chunk 291 optimal weight: 5.9990 chunk 457 optimal weight: 0.1980 chunk 560 optimal weight: 8.9990 chunk 871 optimal weight: 0.6980 overall best weight: 2.7786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 280 ASN A 737 ASN A 795 GLN ** A 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 975 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 600 GLN B 737 ASN B 795 GLN B1001 GLN C 737 ASN C 884 GLN C 947 ASN ** C 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 280 ASN D 670 ASN D 737 ASN ** D 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 913 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 600 GLN E 737 ASN E 795 GLN ** E 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 670 ASN F 737 ASN ** F 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 795 GLN ** F 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 670 ASN G 737 ASN G 935 HIS H 280 ASN H 670 ASN H 737 ASN ** H 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 670 ASN I 737 ASN I1001 GLN J 670 ASN J 737 ASN J 782 GLN K 737 ASN ** L 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5442 moved from start: 0.1616 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.074 78324 Z= 0.329 Angle : 0.857 10.163 105672 Z= 0.453 Chirality : 0.047 0.235 12144 Planarity : 0.006 0.085 13284 Dihedral : 6.532 30.674 10284 Min Nonbonded Distance : 2.454 Molprobity Statistics. All-atom Clashscore : 24.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.77 % Favored : 87.23 % Rotamer: Outliers : 0.34 % Allowed : 6.97 % Favored : 92.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.79 (0.08), residues: 9528 helix: -0.50 (0.08), residues: 4212 sheet: -3.40 (0.13), residues: 1152 loop : -2.81 (0.09), residues: 4164 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP G 239 HIS 0.011 0.001 HIS G 913 PHE 0.028 0.002 PHE J 524 TYR 0.030 0.002 TYR I 530 ARG 0.021 0.001 ARG C1013 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2582 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 2553 time to evaluate : 6.363 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 228 LYS cc_start: 0.8019 (pptt) cc_final: 0.7766 (pptt) REVERT: A 334 LYS cc_start: 0.8582 (pttm) cc_final: 0.8142 (ptpp) REVERT: A 419 LYS cc_start: 0.7350 (mmpt) cc_final: 0.6900 (mmmt) REVERT: A 484 ASP cc_start: 0.8126 (p0) cc_final: 0.7895 (p0) REVERT: A 530 TYR cc_start: 0.7826 (m-80) cc_final: 0.7269 (m-80) REVERT: A 645 MET cc_start: 0.7432 (mmp) cc_final: 0.7076 (mmp) REVERT: A 650 LYS cc_start: 0.8461 (tttt) cc_final: 0.8113 (tttt) REVERT: A 652 GLU cc_start: 0.6592 (mp0) cc_final: 0.6134 (mp0) REVERT: A 675 LYS cc_start: 0.8386 (tptp) cc_final: 0.7918 (mmmm) REVERT: A 679 LEU cc_start: 0.8310 (mt) cc_final: 0.7992 (mt) REVERT: A 731 PHE cc_start: 0.7795 (m-10) cc_final: 0.7574 (m-10) REVERT: A 760 GLU cc_start: 0.8130 (pm20) cc_final: 0.7592 (mp0) REVERT: A 774 LEU cc_start: 0.8052 (mt) cc_final: 0.7673 (mt) REVERT: A 781 HIS cc_start: 0.7223 (t70) cc_final: 0.5875 (t70) REVERT: A 783 CYS cc_start: 0.8334 (p) cc_final: 0.8029 (p) REVERT: A 784 CYS cc_start: 0.8575 (m) cc_final: 0.7771 (m) REVERT: A 796 LYS cc_start: 0.7743 (mmmm) cc_final: 0.6004 (mmmm) REVERT: A 798 VAL cc_start: 0.8302 (m) cc_final: 0.7020 (m) REVERT: A 810 PHE cc_start: 0.7002 (t80) cc_final: 0.6650 (t80) REVERT: A 831 LEU cc_start: 0.8549 (mp) cc_final: 0.8277 (mp) REVERT: A 844 LEU cc_start: 0.9139 (mp) cc_final: 0.8900 (mm) REVERT: A 854 LEU cc_start: 0.8268 (tp) cc_final: 0.7541 (tp) REVERT: A 871 VAL cc_start: 0.6418 (t) cc_final: 0.6090 (t) REVERT: A 874 GLU cc_start: 0.7943 (pp20) cc_final: 0.7616 (pp20) REVERT: A 884 GLN cc_start: 0.7633 (mm-40) cc_final: 0.7005 (mm-40) REVERT: A 935 HIS cc_start: 0.8068 (t-90) cc_final: 0.7750 (t70) REVERT: A 941 GLN cc_start: 0.7616 (mm-40) cc_final: 0.7305 (mm-40) REVERT: A 942 MET cc_start: 0.3628 (mtt) cc_final: 0.3335 (mtt) REVERT: A 943 LEU cc_start: 0.8480 (tp) cc_final: 0.8156 (tp) REVERT: A 1002 LEU cc_start: 0.8345 (mm) cc_final: 0.7374 (mm) REVERT: A 1010 GLU cc_start: 0.8063 (pm20) cc_final: 0.7462 (pm20) REVERT: A 1016 GLU cc_start: 0.8736 (pt0) cc_final: 0.8346 (pt0) REVERT: A 1022 LYS cc_start: 0.7835 (mppt) cc_final: 0.7351 (mppt) REVERT: B 228 LYS cc_start: 0.8156 (pptt) cc_final: 0.7823 (pptt) REVERT: B 293 ILE cc_start: 0.7736 (tp) cc_final: 0.7344 (tp) REVERT: B 381 TYR cc_start: 0.7728 (t80) cc_final: 0.7145 (t80) REVERT: B 484 ASP cc_start: 0.7724 (p0) cc_final: 0.7509 (p0) REVERT: B 627 GLU cc_start: 0.7867 (pm20) cc_final: 0.7625 (pm20) REVERT: B 637 GLU cc_start: 0.7983 (tm-30) cc_final: 0.7345 (tt0) REVERT: B 650 LYS cc_start: 0.8063 (tttt) cc_final: 0.7740 (tttt) REVERT: B 651 ILE cc_start: 0.8109 (mm) cc_final: 0.7790 (mm) REVERT: B 652 GLU cc_start: 0.6323 (mp0) cc_final: 0.5800 (mp0) REVERT: B 659 MET cc_start: 0.7780 (tpt) cc_final: 0.7300 (tpt) REVERT: B 679 LEU cc_start: 0.8362 (mt) cc_final: 0.8100 (mt) REVERT: B 758 LEU cc_start: 0.8272 (tp) cc_final: 0.8066 (tp) REVERT: B 759 CYS cc_start: 0.7871 (p) cc_final: 0.7611 (p) REVERT: B 760 GLU cc_start: 0.8134 (pm20) cc_final: 0.7758 (mp0) REVERT: B 784 CYS cc_start: 0.8413 (m) cc_final: 0.8075 (m) REVERT: B 799 GLU cc_start: 0.7092 (pp20) cc_final: 0.6646 (pp20) REVERT: B 810 PHE cc_start: 0.7121 (t80) cc_final: 0.6871 (t80) REVERT: B 813 ARG cc_start: 0.8589 (mtp180) cc_final: 0.8264 (mtp180) REVERT: B 828 LYS cc_start: 0.8559 (mmtt) cc_final: 0.7887 (mmtt) REVERT: B 854 LEU cc_start: 0.8252 (tp) cc_final: 0.7539 (tp) REVERT: B 858 TYR cc_start: 0.7111 (m-80) cc_final: 0.6721 (m-80) REVERT: B 874 GLU cc_start: 0.7791 (pp20) cc_final: 0.7561 (pp20) REVERT: B 882 ASN cc_start: 0.7966 (t0) cc_final: 0.6984 (t0) REVERT: B 883 LEU cc_start: 0.8721 (tp) cc_final: 0.8477 (tp) REVERT: B 884 GLN cc_start: 0.8032 (mm-40) cc_final: 0.7785 (mm-40) REVERT: B 901 LEU cc_start: 0.8119 (mt) cc_final: 0.7867 (mt) REVERT: B 935 HIS cc_start: 0.8002 (t-90) cc_final: 0.7655 (t70) REVERT: B 937 ASP cc_start: 0.6287 (t0) cc_final: 0.5869 (t0) REVERT: B 939 LYS cc_start: 0.8120 (mppt) cc_final: 0.7467 (mppt) REVERT: B 941 GLN cc_start: 0.7835 (mm-40) cc_final: 0.7430 (mm-40) REVERT: B 967 SER cc_start: 0.8285 (m) cc_final: 0.8059 (p) REVERT: B 969 ARG cc_start: 0.7510 (mmp80) cc_final: 0.7240 (mmp80) REVERT: B 971 LEU cc_start: 0.8336 (tp) cc_final: 0.7581 (tp) REVERT: B 1002 LEU cc_start: 0.8229 (mm) cc_final: 0.7415 (mm) REVERT: B 1022 LYS cc_start: 0.8062 (mppt) cc_final: 0.7838 (mppt) REVERT: C 381 TYR cc_start: 0.7887 (t80) cc_final: 0.7189 (t80) REVERT: C 484 ASP cc_start: 0.7304 (p0) cc_final: 0.7100 (p0) REVERT: C 524 PHE cc_start: 0.6366 (t80) cc_final: 0.6105 (t80) REVERT: C 637 GLU cc_start: 0.7900 (tm-30) cc_final: 0.7585 (tm-30) REVERT: C 650 LYS cc_start: 0.8007 (tttt) cc_final: 0.7659 (tttt) REVERT: C 652 GLU cc_start: 0.6427 (mp0) cc_final: 0.6011 (mp0) REVERT: C 659 MET cc_start: 0.7318 (tpt) cc_final: 0.6930 (tpt) REVERT: C 675 LYS cc_start: 0.8160 (tttp) cc_final: 0.7913 (tptp) REVERT: C 731 PHE cc_start: 0.7673 (m-10) cc_final: 0.7346 (m-80) REVERT: C 760 GLU cc_start: 0.7895 (pm20) cc_final: 0.7387 (mp0) REVERT: C 768 ASN cc_start: 0.5945 (m-40) cc_final: 0.5701 (m110) REVERT: C 771 ARG cc_start: 0.7669 (ptp90) cc_final: 0.7445 (ptp90) REVERT: C 772 LEU cc_start: 0.8688 (tp) cc_final: 0.8461 (tp) REVERT: C 774 LEU cc_start: 0.7685 (mt) cc_final: 0.7397 (mt) REVERT: C 796 LYS cc_start: 0.7692 (mmmm) cc_final: 0.7449 (mmmm) REVERT: C 799 GLU cc_start: 0.7178 (pp20) cc_final: 0.6866 (pp20) REVERT: C 810 PHE cc_start: 0.6752 (t80) cc_final: 0.6468 (t80) REVERT: C 813 ARG cc_start: 0.8702 (mtp85) cc_final: 0.7961 (mtp180) REVERT: C 826 LEU cc_start: 0.7952 (tp) cc_final: 0.6205 (tp) REVERT: C 828 LYS cc_start: 0.8391 (mmtt) cc_final: 0.7822 (mmtt) REVERT: C 831 LEU cc_start: 0.8174 (mp) cc_final: 0.7787 (mp) REVERT: C 834 CYS cc_start: 0.7247 (m) cc_final: 0.7028 (m) REVERT: C 844 LEU cc_start: 0.8958 (mt) cc_final: 0.8746 (mm) REVERT: C 848 LEU cc_start: 0.8437 (tp) cc_final: 0.8221 (tp) REVERT: C 854 LEU cc_start: 0.8266 (tp) cc_final: 0.7953 (tp) REVERT: C 858 TYR cc_start: 0.7068 (m-80) cc_final: 0.6431 (m-80) REVERT: C 874 GLU cc_start: 0.7925 (pp20) cc_final: 0.7522 (pp20) REVERT: C 875 LYS cc_start: 0.7787 (mttp) cc_final: 0.7233 (mttm) REVERT: C 883 LEU cc_start: 0.8587 (tp) cc_final: 0.8262 (tp) REVERT: C 884 GLN cc_start: 0.7981 (mm110) cc_final: 0.7684 (mm110) REVERT: C 901 LEU cc_start: 0.7780 (mt) cc_final: 0.7536 (mt) REVERT: C 913 HIS cc_start: 0.7875 (m90) cc_final: 0.7482 (m90) REVERT: C 935 HIS cc_start: 0.7890 (t-90) cc_final: 0.7616 (t-90) REVERT: C 941 GLN cc_start: 0.7417 (mm-40) cc_final: 0.7044 (mm-40) REVERT: C 942 MET cc_start: 0.3254 (mtt) cc_final: 0.2811 (mtt) REVERT: C 943 LEU cc_start: 0.8584 (tp) cc_final: 0.7923 (tp) REVERT: C 970 LYS cc_start: 0.7757 (pttp) cc_final: 0.7330 (pttp) REVERT: C 971 LEU cc_start: 0.8248 (tp) cc_final: 0.7890 (tp) REVERT: C 1010 GLU cc_start: 0.7429 (pm20) cc_final: 0.6811 (pm20) REVERT: C 1012 LYS cc_start: 0.8519 (mmtt) cc_final: 0.7896 (mmtt) REVERT: C 1022 LYS cc_start: 0.8154 (mppt) cc_final: 0.7932 (mppt) REVERT: D 137 ARG cc_start: 0.8575 (ptt90) cc_final: 0.6704 (mtm110) REVERT: D 228 LYS cc_start: 0.8049 (pptt) cc_final: 0.7811 (pptt) REVERT: D 484 ASP cc_start: 0.8026 (p0) cc_final: 0.7756 (p0) REVERT: D 637 GLU cc_start: 0.7865 (tm-30) cc_final: 0.7271 (tp30) REVERT: D 650 LYS cc_start: 0.8232 (tttt) cc_final: 0.7780 (tttt) REVERT: D 651 ILE cc_start: 0.8364 (mm) cc_final: 0.8132 (mm) REVERT: D 652 GLU cc_start: 0.6616 (mp0) cc_final: 0.6175 (mp0) REVERT: D 661 HIS cc_start: 0.7620 (m-70) cc_final: 0.7287 (m-70) REVERT: D 731 PHE cc_start: 0.7637 (m-10) cc_final: 0.7314 (m-10) REVERT: D 771 ARG cc_start: 0.7881 (ptp90) cc_final: 0.7649 (ptp90) REVERT: D 784 CYS cc_start: 0.8407 (m) cc_final: 0.8117 (m) REVERT: D 813 ARG cc_start: 0.8653 (mtm180) cc_final: 0.8337 (mtm180) REVERT: D 820 LYS cc_start: 0.8303 (pttm) cc_final: 0.8085 (pttm) REVERT: D 826 LEU cc_start: 0.8148 (tp) cc_final: 0.7040 (tp) REVERT: D 828 LYS cc_start: 0.8612 (mmtt) cc_final: 0.7794 (mmtt) REVERT: D 831 LEU cc_start: 0.8464 (mp) cc_final: 0.8115 (mp) REVERT: D 871 VAL cc_start: 0.6232 (t) cc_final: 0.5858 (t) REVERT: D 874 GLU cc_start: 0.7834 (pp20) cc_final: 0.7457 (pp20) REVERT: D 882 ASN cc_start: 0.8053 (t0) cc_final: 0.7803 (m-40) REVERT: D 929 LEU cc_start: 0.8624 (mt) cc_final: 0.8411 (mt) REVERT: D 935 HIS cc_start: 0.8114 (t-90) cc_final: 0.7741 (t70) REVERT: D 937 ASP cc_start: 0.6162 (t0) cc_final: 0.5405 (t0) REVERT: D 939 LYS cc_start: 0.8088 (mppt) cc_final: 0.7520 (mppt) REVERT: D 941 GLN cc_start: 0.7948 (mm-40) cc_final: 0.7675 (mm-40) REVERT: D 942 MET cc_start: 0.3423 (mtt) cc_final: 0.2289 (mtp) REVERT: D 970 LYS cc_start: 0.7585 (pttp) cc_final: 0.6931 (pttp) REVERT: D 971 LEU cc_start: 0.8315 (tp) cc_final: 0.8078 (tp) REVERT: D 1000 LEU cc_start: 0.7311 (tp) cc_final: 0.7070 (tp) REVERT: D 1012 LYS cc_start: 0.8633 (mmtt) cc_final: 0.7793 (mmtt) REVERT: D 1016 GLU cc_start: 0.8728 (pt0) cc_final: 0.8358 (pt0) REVERT: E 484 ASP cc_start: 0.7815 (p0) cc_final: 0.7547 (p0) REVERT: E 524 PHE cc_start: 0.6663 (t80) cc_final: 0.5931 (t80) REVERT: E 530 TYR cc_start: 0.7419 (m-80) cc_final: 0.6891 (m-80) REVERT: E 562 ASN cc_start: 0.7994 (t0) cc_final: 0.7761 (t0) REVERT: E 637 GLU cc_start: 0.7728 (tm-30) cc_final: 0.6788 (tp30) REVERT: E 645 MET cc_start: 0.7198 (mmp) cc_final: 0.6956 (mmp) REVERT: E 650 LYS cc_start: 0.8328 (tttt) cc_final: 0.7655 (tttt) REVERT: E 652 GLU cc_start: 0.6524 (mp0) cc_final: 0.5947 (mp0) REVERT: E 659 MET cc_start: 0.7794 (tpt) cc_final: 0.7358 (tpt) REVERT: E 731 PHE cc_start: 0.7763 (m-10) cc_final: 0.7521 (m-10) REVERT: E 810 PHE cc_start: 0.7130 (t80) cc_final: 0.6430 (t80) REVERT: E 815 LEU cc_start: 0.8790 (tp) cc_final: 0.8377 (mt) REVERT: E 826 LEU cc_start: 0.7805 (tp) cc_final: 0.6911 (tp) REVERT: E 828 LYS cc_start: 0.8395 (mmtt) cc_final: 0.7452 (mmtt) REVERT: E 831 LEU cc_start: 0.8374 (mp) cc_final: 0.8031 (mp) REVERT: E 834 CYS cc_start: 0.7605 (m) cc_final: 0.7376 (m) REVERT: E 854 LEU cc_start: 0.8436 (tp) cc_final: 0.7938 (tp) REVERT: E 884 GLN cc_start: 0.7806 (mm-40) cc_final: 0.7206 (mm110) REVERT: E 901 LEU cc_start: 0.7848 (mt) cc_final: 0.7642 (mt) REVERT: E 914 LEU cc_start: 0.9027 (tp) cc_final: 0.8823 (tp) REVERT: E 917 ARG cc_start: 0.6959 (ttt90) cc_final: 0.6477 (mmm-85) REVERT: E 929 LEU cc_start: 0.8439 (mt) cc_final: 0.8238 (mt) REVERT: E 935 HIS cc_start: 0.8221 (t-90) cc_final: 0.7883 (t70) REVERT: E 942 MET cc_start: 0.3163 (mtt) cc_final: 0.2358 (mtt) REVERT: E 943 LEU cc_start: 0.8574 (tp) cc_final: 0.8354 (tp) REVERT: E 956 TRP cc_start: 0.7427 (t60) cc_final: 0.7179 (t60) REVERT: E 970 LYS cc_start: 0.7954 (pttp) cc_final: 0.7668 (pttp) REVERT: E 1000 LEU cc_start: 0.7117 (tp) cc_final: 0.6660 (tp) REVERT: E 1010 GLU cc_start: 0.8002 (pm20) cc_final: 0.7099 (pm20) REVERT: E 1011 THR cc_start: 0.9036 (p) cc_final: 0.8659 (p) REVERT: E 1012 LYS cc_start: 0.8593 (mmtt) cc_final: 0.7324 (mmtt) REVERT: E 1016 GLU cc_start: 0.8780 (pt0) cc_final: 0.8280 (pt0) REVERT: E 1022 LYS cc_start: 0.7994 (mppt) cc_final: 0.7715 (mppt) REVERT: E 1029 PHE cc_start: 0.6071 (t80) cc_final: 0.5802 (t80) REVERT: F 136 TYR cc_start: 0.7470 (m-80) cc_final: 0.7157 (m-80) REVERT: F 137 ARG cc_start: 0.8593 (ptt90) cc_final: 0.8125 (ttp-110) REVERT: F 228 LYS cc_start: 0.8152 (pptt) cc_final: 0.7880 (pptt) REVERT: F 419 LYS cc_start: 0.7385 (mmpt) cc_final: 0.6682 (mmtt) REVERT: F 572 ILE cc_start: 0.8763 (pt) cc_final: 0.7773 (mm) REVERT: F 645 MET cc_start: 0.7237 (mmp) cc_final: 0.6734 (mmp) REVERT: F 731 PHE cc_start: 0.7860 (m-10) cc_final: 0.7500 (m-10) REVERT: F 734 LEU cc_start: 0.8652 (mt) cc_final: 0.8147 (mt) REVERT: F 742 GLU cc_start: 0.5536 (mm-30) cc_final: 0.4122 (mm-30) REVERT: F 760 GLU cc_start: 0.8127 (pm20) cc_final: 0.7926 (pm20) REVERT: F 774 LEU cc_start: 0.8039 (mt) cc_final: 0.7727 (mt) REVERT: F 783 CYS cc_start: 0.7777 (p) cc_final: 0.7559 (p) REVERT: F 784 CYS cc_start: 0.8192 (m) cc_final: 0.7488 (m) REVERT: F 786 ASP cc_start: 0.8403 (m-30) cc_final: 0.8136 (m-30) REVERT: F 787 ILE cc_start: 0.8657 (pt) cc_final: 0.8345 (mm) REVERT: F 799 GLU cc_start: 0.7223 (pp20) cc_final: 0.6979 (pp20) REVERT: F 803 SER cc_start: 0.8084 (m) cc_final: 0.7450 (m) REVERT: F 810 PHE cc_start: 0.6886 (t80) cc_final: 0.6550 (t80) REVERT: F 831 LEU cc_start: 0.8569 (mp) cc_final: 0.8174 (mp) REVERT: F 852 HIS cc_start: 0.8693 (m90) cc_final: 0.8103 (m90) REVERT: F 854 LEU cc_start: 0.8366 (tp) cc_final: 0.7045 (tp) REVERT: F 874 GLU cc_start: 0.7702 (pp20) cc_final: 0.7351 (pp20) REVERT: F 882 ASN cc_start: 0.7817 (t0) cc_final: 0.6882 (t0) REVERT: F 884 GLN cc_start: 0.7873 (mm-40) cc_final: 0.7202 (mm110) REVERT: F 885 LYS cc_start: 0.7950 (mttp) cc_final: 0.7709 (mttp) REVERT: F 912 THR cc_start: 0.7571 (t) cc_final: 0.7117 (t) REVERT: F 915 TYR cc_start: 0.7180 (m-10) cc_final: 0.6872 (m-10) REVERT: F 929 LEU cc_start: 0.8623 (mt) cc_final: 0.8411 (mt) REVERT: F 935 HIS cc_start: 0.7955 (t-90) cc_final: 0.7579 (t70) REVERT: F 955 CYS cc_start: 0.8879 (m) cc_final: 0.8465 (m) REVERT: F 956 TRP cc_start: 0.7529 (t60) cc_final: 0.7275 (t60) REVERT: F 969 ARG cc_start: 0.7710 (mmp-170) cc_final: 0.7386 (mmp80) REVERT: F 1000 LEU cc_start: 0.7321 (tp) cc_final: 0.7110 (tp) REVERT: F 1002 LEU cc_start: 0.7964 (mm) cc_final: 0.7193 (mm) REVERT: F 1012 LYS cc_start: 0.8710 (mmtt) cc_final: 0.8434 (mmtt) REVERT: F 1022 LYS cc_start: 0.7788 (mppt) cc_final: 0.7279 (mppt) REVERT: G 137 ARG cc_start: 0.8006 (ptp90) cc_final: 0.7600 (ptp-110) REVERT: G 339 LYS cc_start: 0.5984 (tmtt) cc_final: 0.5768 (tptp) REVERT: G 376 GLU cc_start: 0.8053 (mm-30) cc_final: 0.7530 (mm-30) REVERT: G 484 ASP cc_start: 0.8270 (p0) cc_final: 0.8010 (p0) REVERT: G 645 MET cc_start: 0.7273 (mmp) cc_final: 0.6848 (mmp) REVERT: G 650 LYS cc_start: 0.8084 (tttt) cc_final: 0.7587 (tttt) REVERT: G 652 GLU cc_start: 0.6436 (mp0) cc_final: 0.5933 (mp0) REVERT: G 679 LEU cc_start: 0.8262 (mt) cc_final: 0.7962 (mt) REVERT: G 731 PHE cc_start: 0.7682 (m-10) cc_final: 0.7362 (m-10) REVERT: G 774 LEU cc_start: 0.8026 (mt) cc_final: 0.7736 (mt) REVERT: G 781 HIS cc_start: 0.6909 (t70) cc_final: 0.6017 (t70) REVERT: G 784 CYS cc_start: 0.8457 (m) cc_final: 0.8211 (m) REVERT: G 796 LYS cc_start: 0.7321 (mmmm) cc_final: 0.7102 (mmmm) REVERT: G 799 GLU cc_start: 0.7326 (pp20) cc_final: 0.6942 (pp20) REVERT: G 815 LEU cc_start: 0.8936 (tp) cc_final: 0.8586 (mt) REVERT: G 828 LYS cc_start: 0.8470 (mmtt) cc_final: 0.7587 (mmtt) REVERT: G 848 LEU cc_start: 0.8487 (tp) cc_final: 0.8185 (tp) REVERT: G 871 VAL cc_start: 0.6392 (t) cc_final: 0.5892 (t) REVERT: G 874 GLU cc_start: 0.7822 (pp20) cc_final: 0.7319 (pp20) REVERT: G 882 ASN cc_start: 0.8006 (t0) cc_final: 0.7662 (m-40) REVERT: G 941 GLN cc_start: 0.7934 (mm-40) cc_final: 0.7718 (mm-40) REVERT: G 942 MET cc_start: 0.2939 (mmt) cc_final: 0.2589 (mmt) REVERT: G 955 CYS cc_start: 0.8740 (m) cc_final: 0.8276 (p) REVERT: G 956 TRP cc_start: 0.7406 (t60) cc_final: 0.7130 (t60) REVERT: G 970 LYS cc_start: 0.7901 (pttp) cc_final: 0.6874 (pttp) REVERT: G 983 VAL cc_start: 0.8545 (m) cc_final: 0.8133 (p) REVERT: G 999 SER cc_start: 0.5994 (t) cc_final: 0.5517 (t) REVERT: G 1000 LEU cc_start: 0.7378 (tp) cc_final: 0.6953 (tp) REVERT: G 1002 LEU cc_start: 0.8363 (mm) cc_final: 0.7438 (mp) REVERT: G 1012 LYS cc_start: 0.8702 (mmtt) cc_final: 0.7551 (mmtt) REVERT: G 1016 GLU cc_start: 0.8701 (pt0) cc_final: 0.8344 (pt0) REVERT: H 228 LYS cc_start: 0.8218 (pptt) cc_final: 0.7899 (pptt) REVERT: H 419 LYS cc_start: 0.7036 (mmpt) cc_final: 0.6431 (mmmt) REVERT: H 513 PHE cc_start: 0.7180 (m-80) cc_final: 0.6881 (m-80) REVERT: H 524 PHE cc_start: 0.6590 (t80) cc_final: 0.6101 (t80) REVERT: H 562 ASN cc_start: 0.7888 (t0) cc_final: 0.7515 (t0) REVERT: H 654 ASN cc_start: 0.8400 (m110) cc_final: 0.8134 (m-40) REVERT: H 669 LYS cc_start: 0.8413 (ptpp) cc_final: 0.8191 (ptpp) REVERT: H 731 PHE cc_start: 0.7710 (m-10) cc_final: 0.7390 (m-10) REVERT: H 784 CYS cc_start: 0.8446 (m) cc_final: 0.8026 (m) REVERT: H 796 LYS cc_start: 0.8413 (tppp) cc_final: 0.7824 (tppp) REVERT: H 799 GLU cc_start: 0.7189 (pp20) cc_final: 0.6707 (pp20) REVERT: H 810 PHE cc_start: 0.7081 (t80) cc_final: 0.6523 (t80) REVERT: H 814 LEU cc_start: 0.8779 (mt) cc_final: 0.8561 (mt) REVERT: H 817 VAL cc_start: 0.8322 (m) cc_final: 0.8045 (p) REVERT: H 820 LYS cc_start: 0.8366 (pttm) cc_final: 0.7840 (pttm) REVERT: H 858 TYR cc_start: 0.7219 (m-80) cc_final: 0.6911 (m-80) REVERT: H 874 GLU cc_start: 0.7695 (pp20) cc_final: 0.7332 (pp20) REVERT: H 882 ASN cc_start: 0.8054 (t0) cc_final: 0.7279 (t0) REVERT: H 884 GLN cc_start: 0.8021 (mm-40) cc_final: 0.7573 (mm110) REVERT: H 885 LYS cc_start: 0.7928 (mttp) cc_final: 0.7605 (mttp) REVERT: H 901 LEU cc_start: 0.8034 (mt) cc_final: 0.7805 (mt) REVERT: H 909 GLN cc_start: 0.8408 (mm-40) cc_final: 0.8000 (mm-40) REVERT: H 910 ASN cc_start: 0.8197 (p0) cc_final: 0.7854 (p0) REVERT: H 916 LEU cc_start: 0.8306 (mm) cc_final: 0.7938 (mm) REVERT: H 939 LYS cc_start: 0.7954 (mppt) cc_final: 0.6864 (mmtm) REVERT: H 956 TRP cc_start: 0.7462 (t60) cc_final: 0.7162 (t60) REVERT: H 999 SER cc_start: 0.5866 (t) cc_final: 0.5408 (t) REVERT: H 1000 LEU cc_start: 0.7399 (tp) cc_final: 0.7163 (tp) REVERT: H 1002 LEU cc_start: 0.8343 (mm) cc_final: 0.7624 (mm) REVERT: H 1012 LYS cc_start: 0.8530 (mmtt) cc_final: 0.7562 (mmtm) REVERT: H 1016 GLU cc_start: 0.8685 (pt0) cc_final: 0.8371 (pt0) REVERT: H 1022 LYS cc_start: 0.8020 (mppt) cc_final: 0.7775 (mppt) REVERT: I 247 ASP cc_start: 0.6007 (m-30) cc_final: 0.5728 (m-30) REVERT: I 522 GLN cc_start: 0.7809 (tm-30) cc_final: 0.7573 (tm-30) REVERT: I 611 GLU cc_start: 0.7518 (tp30) cc_final: 0.6659 (tp30) REVERT: I 637 GLU cc_start: 0.7818 (tm-30) cc_final: 0.6990 (tp30) REVERT: I 659 MET cc_start: 0.7519 (tpt) cc_final: 0.7298 (tpt) REVERT: I 669 LYS cc_start: 0.8641 (ptpt) cc_final: 0.8262 (ptpt) REVERT: I 679 LEU cc_start: 0.8275 (mt) cc_final: 0.8049 (mt) REVERT: I 731 PHE cc_start: 0.7733 (m-10) cc_final: 0.7412 (m-10) REVERT: I 771 ARG cc_start: 0.7762 (ptp90) cc_final: 0.7499 (ptp90) REVERT: I 784 CYS cc_start: 0.8278 (m) cc_final: 0.7647 (m) REVERT: I 788 SER cc_start: 0.8826 (p) cc_final: 0.8536 (p) REVERT: I 796 LYS cc_start: 0.7321 (mmmm) cc_final: 0.5804 (mmmm) REVERT: I 799 GLU cc_start: 0.7068 (pp20) cc_final: 0.6851 (pp20) REVERT: I 810 PHE cc_start: 0.7053 (t80) cc_final: 0.6657 (t80) REVERT: I 813 ARG cc_start: 0.8467 (mtp-110) cc_final: 0.8127 (mtp180) REVERT: I 814 LEU cc_start: 0.8859 (mt) cc_final: 0.8643 (mt) REVERT: I 844 LEU cc_start: 0.9028 (mp) cc_final: 0.8793 (mm) REVERT: I 848 LEU cc_start: 0.8457 (tp) cc_final: 0.8142 (tp) REVERT: I 858 TYR cc_start: 0.7207 (m-80) cc_final: 0.6947 (m-80) REVERT: I 875 LYS cc_start: 0.8008 (mttp) cc_final: 0.7538 (mttm) REVERT: I 882 ASN cc_start: 0.7989 (t0) cc_final: 0.7486 (t0) REVERT: I 915 TYR cc_start: 0.7117 (m-10) cc_final: 0.6814 (m-10) REVERT: I 935 HIS cc_start: 0.8078 (t-90) cc_final: 0.7800 (t70) REVERT: I 939 LYS cc_start: 0.7742 (mppt) cc_final: 0.6908 (mppt) REVERT: I 955 CYS cc_start: 0.8556 (m) cc_final: 0.8123 (m) REVERT: I 970 LYS cc_start: 0.7573 (pttp) cc_final: 0.6901 (pttp) REVERT: I 971 LEU cc_start: 0.8364 (tp) cc_final: 0.7764 (tp) REVERT: I 1010 GLU cc_start: 0.7848 (pm20) cc_final: 0.6869 (pm20) REVERT: I 1012 LYS cc_start: 0.8463 (mmtt) cc_final: 0.7460 (mmtt) REVERT: I 1016 GLU cc_start: 0.8508 (pt0) cc_final: 0.8156 (pt0) REVERT: I 1022 LYS cc_start: 0.7712 (mppt) cc_final: 0.7203 (mppt) REVERT: I 1031 ILE cc_start: 0.2593 (mm) cc_final: 0.2355 (mm) REVERT: J 297 MET cc_start: 0.5640 (ppp) cc_final: 0.5287 (ppp) REVERT: J 513 PHE cc_start: 0.7005 (m-80) cc_final: 0.6632 (m-80) REVERT: J 637 GLU cc_start: 0.7815 (tm-30) cc_final: 0.7451 (tp30) REVERT: J 650 LYS cc_start: 0.8186 (tttp) cc_final: 0.7702 (tttp) REVERT: J 651 ILE cc_start: 0.8267 (mm) cc_final: 0.7956 (mm) REVERT: J 652 GLU cc_start: 0.6538 (mp0) cc_final: 0.5511 (mp0) REVERT: J 734 LEU cc_start: 0.8599 (mt) cc_final: 0.8056 (mt) REVERT: J 774 LEU cc_start: 0.7920 (mt) cc_final: 0.7692 (mt) REVERT: J 783 CYS cc_start: 0.7769 (p) cc_final: 0.7543 (p) REVERT: J 784 CYS cc_start: 0.8269 (m) cc_final: 0.7773 (m) REVERT: J 810 PHE cc_start: 0.6954 (t80) cc_final: 0.6478 (t80) REVERT: J 813 ARG cc_start: 0.8501 (ptm160) cc_final: 0.8126 (ptm160) REVERT: J 814 LEU cc_start: 0.9037 (mt) cc_final: 0.8803 (mt) REVERT: J 820 LYS cc_start: 0.8265 (pttm) cc_final: 0.8039 (pttm) REVERT: J 826 LEU cc_start: 0.7841 (tp) cc_final: 0.7407 (tp) REVERT: J 846 LEU cc_start: 0.7963 (mt) cc_final: 0.7754 (mt) REVERT: J 871 VAL cc_start: 0.6444 (t) cc_final: 0.6085 (t) REVERT: J 874 GLU cc_start: 0.7734 (pp20) cc_final: 0.7327 (pp20) REVERT: J 884 GLN cc_start: 0.7678 (mm-40) cc_final: 0.7317 (mm-40) REVERT: J 909 GLN cc_start: 0.8089 (mm-40) cc_final: 0.7726 (mm-40) REVERT: J 912 THR cc_start: 0.7540 (t) cc_final: 0.7172 (t) REVERT: J 929 LEU cc_start: 0.8775 (mt) cc_final: 0.8474 (mt) REVERT: J 935 HIS cc_start: 0.7917 (t-90) cc_final: 0.7535 (t70) REVERT: J 946 ASP cc_start: 0.7309 (t0) cc_final: 0.7030 (t0) REVERT: J 970 LYS cc_start: 0.7638 (pttp) cc_final: 0.7246 (pttp) REVERT: J 975 ASN cc_start: 0.8245 (m-40) cc_final: 0.7887 (m-40) REVERT: J 998 GLN cc_start: 0.6719 (mp10) cc_final: 0.6463 (mp10) REVERT: J 1000 LEU cc_start: 0.7230 (tp) cc_final: 0.6860 (tp) REVERT: J 1002 LEU cc_start: 0.8169 (mm) cc_final: 0.7367 (mp) REVERT: J 1010 GLU cc_start: 0.8114 (pm20) cc_final: 0.7659 (pm20) REVERT: J 1012 LYS cc_start: 0.8602 (mmtt) cc_final: 0.8178 (mmtt) REVERT: J 1016 GLU cc_start: 0.8818 (pt0) cc_final: 0.8444 (pt0) REVERT: J 1022 LYS cc_start: 0.7753 (mppt) cc_final: 0.7200 (mppt) REVERT: K 234 LYS cc_start: 0.7872 (mttt) cc_final: 0.7414 (mttp) REVERT: K 280 ASN cc_start: 0.6751 (m-40) cc_final: 0.6488 (m-40) REVERT: K 413 ILE cc_start: 0.8601 (tt) cc_final: 0.8391 (tp) REVERT: K 524 PHE cc_start: 0.6649 (t80) cc_final: 0.6200 (t80) REVERT: K 530 TYR cc_start: 0.7293 (m-80) cc_final: 0.6830 (m-80) REVERT: K 637 GLU cc_start: 0.7723 (tm-30) cc_final: 0.7234 (tt0) REVERT: K 650 LYS cc_start: 0.8202 (tttt) cc_final: 0.7662 (tttt) REVERT: K 652 GLU cc_start: 0.6520 (mp0) cc_final: 0.6261 (mp0) REVERT: K 660 ASP cc_start: 0.7812 (m-30) cc_final: 0.7597 (m-30) REVERT: K 661 HIS cc_start: 0.7745 (m-70) cc_final: 0.7367 (m-70) REVERT: K 677 LEU cc_start: 0.8749 (tp) cc_final: 0.8517 (tp) REVERT: K 679 LEU cc_start: 0.8327 (mt) cc_final: 0.8041 (mt) REVERT: K 731 PHE cc_start: 0.7681 (m-10) cc_final: 0.7441 (m-10) REVERT: K 783 CYS cc_start: 0.8000 (p) cc_final: 0.7782 (p) REVERT: K 784 CYS cc_start: 0.8343 (m) cc_final: 0.7609 (m) REVERT: K 787 ILE cc_start: 0.8697 (pt) cc_final: 0.8482 (mt) REVERT: K 798 VAL cc_start: 0.8384 (m) cc_final: 0.7260 (m) REVERT: K 799 GLU cc_start: 0.7262 (pp20) cc_final: 0.7042 (pp20) REVERT: K 803 SER cc_start: 0.8162 (m) cc_final: 0.7301 (m) REVERT: K 810 PHE cc_start: 0.7206 (t80) cc_final: 0.6458 (t80) REVERT: K 814 LEU cc_start: 0.8804 (mt) cc_final: 0.8567 (mt) REVERT: K 826 LEU cc_start: 0.7523 (tp) cc_final: 0.6921 (tp) REVERT: K 831 LEU cc_start: 0.8395 (mp) cc_final: 0.8043 (mp) REVERT: K 854 LEU cc_start: 0.8150 (tp) cc_final: 0.7910 (tp) REVERT: K 884 GLN cc_start: 0.7803 (mm-40) cc_final: 0.7389 (mm-40) REVERT: K 901 LEU cc_start: 0.8087 (mt) cc_final: 0.7880 (mt) REVERT: K 935 HIS cc_start: 0.8164 (t-90) cc_final: 0.7796 (t70) REVERT: K 999 SER cc_start: 0.5826 (t) cc_final: 0.5297 (m) REVERT: K 1010 GLU cc_start: 0.7573 (pm20) cc_final: 0.6985 (pm20) REVERT: K 1012 LYS cc_start: 0.8544 (mmtt) cc_final: 0.7523 (mmtt) REVERT: K 1016 GLU cc_start: 0.8792 (pt0) cc_final: 0.8334 (pt0) REVERT: L 132 TYR cc_start: 0.4331 (t80) cc_final: 0.2491 (t80) REVERT: L 373 LYS cc_start: 0.6293 (pptt) cc_final: 0.5780 (pttp) REVERT: L 376 GLU cc_start: 0.7949 (mm-30) cc_final: 0.7146 (mm-30) REVERT: L 381 TYR cc_start: 0.7987 (t80) cc_final: 0.7711 (t80) REVERT: L 524 PHE cc_start: 0.6658 (t80) cc_final: 0.6254 (t80) REVERT: L 632 LEU cc_start: 0.8822 (mt) cc_final: 0.8529 (mt) REVERT: L 637 GLU cc_start: 0.7957 (tm-30) cc_final: 0.7469 (tt0) REVERT: L 650 LYS cc_start: 0.8155 (tttt) cc_final: 0.7510 (tttt) REVERT: L 651 ILE cc_start: 0.8346 (mm) cc_final: 0.7899 (mm) REVERT: L 652 GLU cc_start: 0.6505 (mp0) cc_final: 0.5965 (mp0) REVERT: L 675 LYS cc_start: 0.8152 (ttmm) cc_final: 0.7879 (ttmm) REVERT: L 731 PHE cc_start: 0.7746 (m-10) cc_final: 0.7493 (m-10) REVERT: L 783 CYS cc_start: 0.8277 (p) cc_final: 0.8011 (p) REVERT: L 784 CYS cc_start: 0.8504 (m) cc_final: 0.8085 (m) REVERT: L 799 GLU cc_start: 0.7392 (pp20) cc_final: 0.6957 (pp20) REVERT: L 802 LEU cc_start: 0.8791 (mt) cc_final: 0.8559 (mt) REVERT: L 813 ARG cc_start: 0.8642 (mtp85) cc_final: 0.8098 (mtp180) REVERT: L 820 LYS cc_start: 0.8589 (pttm) cc_final: 0.8114 (pttm) REVERT: L 828 LYS cc_start: 0.8634 (mmtt) cc_final: 0.7951 (mmtt) REVERT: L 831 LEU cc_start: 0.8381 (mp) cc_final: 0.7950 (mp) REVERT: L 834 CYS cc_start: 0.7712 (m) cc_final: 0.7427 (m) REVERT: L 844 LEU cc_start: 0.9138 (mp) cc_final: 0.8908 (mm) REVERT: L 854 LEU cc_start: 0.8277 (tp) cc_final: 0.7354 (tp) REVERT: L 874 GLU cc_start: 0.7856 (pp20) cc_final: 0.7240 (tm-30) REVERT: L 882 ASN cc_start: 0.7658 (t0) cc_final: 0.6926 (t0) REVERT: L 884 GLN cc_start: 0.7965 (mm-40) cc_final: 0.7671 (mm-40) REVERT: L 901 LEU cc_start: 0.8169 (mt) cc_final: 0.7925 (mt) REVERT: L 915 TYR cc_start: 0.7276 (m-10) cc_final: 0.7019 (m-10) REVERT: L 935 HIS cc_start: 0.7976 (t70) cc_final: 0.7407 (t70) REVERT: L 946 ASP cc_start: 0.7567 (t0) cc_final: 0.7264 (t0) REVERT: L 956 TRP cc_start: 0.7492 (t60) cc_final: 0.7290 (t60) REVERT: L 970 LYS cc_start: 0.8014 (pttp) cc_final: 0.5591 (pttp) REVERT: L 1000 LEU cc_start: 0.7302 (tp) cc_final: 0.7029 (tp) REVERT: L 1002 LEU cc_start: 0.8416 (mm) cc_final: 0.7556 (mp) outliers start: 29 outliers final: 19 residues processed: 2572 average time/residue: 0.7089 time to fit residues: 3134.2624 Evaluate side-chains 2376 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 2357 time to evaluate : 6.445 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 484 optimal weight: 0.5980 chunk 270 optimal weight: 0.0170 chunk 725 optimal weight: 0.7980 chunk 593 optimal weight: 10.0000 chunk 240 optimal weight: 7.9990 chunk 873 optimal weight: 0.9990 chunk 943 optimal weight: 2.9990 chunk 777 optimal weight: 1.9990 chunk 866 optimal weight: 5.9990 chunk 297 optimal weight: 5.9990 chunk 700 optimal weight: 2.9990 overall best weight: 0.8822 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 280 ASN ** A 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 670 ASN ** C 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 782 GLN ** C 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 913 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 909 GLN F 957 ASN F1001 GLN ** G 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 310 HIS ** G 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 935 HIS G 957 ASN ** H 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 770 GLN ** H 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 852 HIS ** I 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 782 GLN J 795 GLN ** K 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K1001 GLN L 139 HIS L 670 ASN L 737 ASN L 768 ASN L 782 GLN L 795 GLN ** L 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5270 moved from start: 0.2014 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.095 78324 Z= 0.223 Angle : 0.775 9.291 105672 Z= 0.394 Chirality : 0.045 0.259 12144 Planarity : 0.005 0.060 13284 Dihedral : 6.171 46.945 10284 Min Nonbonded Distance : 2.444 Molprobity Statistics. All-atom Clashscore : 19.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.74 % Favored : 89.26 % Rotamer: Outliers : 0.16 % Allowed : 5.22 % Favored : 94.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.53 (0.08), residues: 9528 helix: -0.25 (0.08), residues: 4188 sheet: -3.21 (0.13), residues: 1260 loop : -2.68 (0.09), residues: 4080 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP G 239 HIS 0.009 0.001 HIS K 647 PHE 0.033 0.001 PHE I 524 TYR 0.033 0.002 TYR J 563 ARG 0.013 0.001 ARG C1013 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2518 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 2504 time to evaluate : 6.433 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 135 MET cc_start: 0.5358 (pmm) cc_final: 0.4851 (pmm) REVERT: A 136 TYR cc_start: 0.7013 (m-80) cc_final: 0.6570 (m-80) REVERT: A 228 LYS cc_start: 0.7917 (pptt) cc_final: 0.7572 (pptt) REVERT: A 419 LYS cc_start: 0.7093 (mmpt) cc_final: 0.6884 (mmmt) REVERT: A 530 TYR cc_start: 0.7639 (m-80) cc_final: 0.7158 (m-80) REVERT: A 645 MET cc_start: 0.7285 (mmp) cc_final: 0.6778 (mmp) REVERT: A 650 LYS cc_start: 0.8317 (tttt) cc_final: 0.7871 (tttt) REVERT: A 652 GLU cc_start: 0.6392 (mp0) cc_final: 0.5987 (mp0) REVERT: A 659 MET cc_start: 0.7812 (ttt) cc_final: 0.7293 (ttt) REVERT: A 679 LEU cc_start: 0.8211 (mt) cc_final: 0.7845 (mt) REVERT: A 760 GLU cc_start: 0.7559 (pm20) cc_final: 0.7207 (mp0) REVERT: A 774 LEU cc_start: 0.8024 (mt) cc_final: 0.7625 (mt) REVERT: A 784 CYS cc_start: 0.8402 (m) cc_final: 0.7670 (m) REVERT: A 810 PHE cc_start: 0.6733 (t80) cc_final: 0.6217 (t80) REVERT: A 814 LEU cc_start: 0.8819 (mt) cc_final: 0.8589 (mt) REVERT: A 817 VAL cc_start: 0.8594 (p) cc_final: 0.8354 (m) REVERT: A 828 LYS cc_start: 0.8410 (mmtt) cc_final: 0.7629 (mmtt) REVERT: A 844 LEU cc_start: 0.9093 (mp) cc_final: 0.8789 (mm) REVERT: A 854 LEU cc_start: 0.8244 (tp) cc_final: 0.7468 (tp) REVERT: A 874 GLU cc_start: 0.7713 (pp20) cc_final: 0.7463 (pp20) REVERT: A 875 LYS cc_start: 0.7696 (mttp) cc_final: 0.7005 (mmtm) REVERT: A 884 GLN cc_start: 0.7461 (mm-40) cc_final: 0.6977 (mm-40) REVERT: A 941 GLN cc_start: 0.7437 (mm-40) cc_final: 0.7216 (mm-40) REVERT: A 942 MET cc_start: 0.3185 (mtt) cc_final: 0.2774 (mtt) REVERT: A 943 LEU cc_start: 0.8385 (tp) cc_final: 0.7855 (tp) REVERT: A 970 LYS cc_start: 0.7731 (pttp) cc_final: 0.7394 (pttp) REVERT: A 971 LEU cc_start: 0.8282 (tp) cc_final: 0.7011 (tp) REVERT: A 1012 LYS cc_start: 0.8329 (mmtt) cc_final: 0.7933 (mmtt) REVERT: A 1016 GLU cc_start: 0.8584 (pt0) cc_final: 0.8215 (pt0) REVERT: A 1022 LYS cc_start: 0.7751 (mppt) cc_final: 0.7290 (mppt) REVERT: B 228 LYS cc_start: 0.7808 (pptt) cc_final: 0.7607 (pptt) REVERT: B 251 TYR cc_start: 0.4882 (m-80) cc_final: 0.4620 (m-80) REVERT: B 381 TYR cc_start: 0.7603 (t80) cc_final: 0.7071 (t80) REVERT: B 632 LEU cc_start: 0.8707 (mm) cc_final: 0.8467 (mm) REVERT: B 650 LYS cc_start: 0.7897 (tttt) cc_final: 0.7301 (tttt) REVERT: B 652 GLU cc_start: 0.6222 (mp0) cc_final: 0.5690 (mp0) REVERT: B 659 MET cc_start: 0.7645 (tpt) cc_final: 0.6944 (tpt) REVERT: B 675 LYS cc_start: 0.7883 (ttmm) cc_final: 0.7653 (ttmm) REVERT: B 677 LEU cc_start: 0.8647 (tp) cc_final: 0.8355 (pp) REVERT: B 731 PHE cc_start: 0.7639 (m-10) cc_final: 0.7419 (m-10) REVERT: B 758 LEU cc_start: 0.8105 (tp) cc_final: 0.7889 (tp) REVERT: B 760 GLU cc_start: 0.7851 (pm20) cc_final: 0.7642 (mp0) REVERT: B 772 LEU cc_start: 0.8668 (tp) cc_final: 0.8102 (tt) REVERT: B 783 CYS cc_start: 0.7748 (p) cc_final: 0.7473 (p) REVERT: B 784 CYS cc_start: 0.8179 (m) cc_final: 0.7603 (m) REVERT: B 787 ILE cc_start: 0.8728 (pt) cc_final: 0.8292 (mm) REVERT: B 799 GLU cc_start: 0.7258 (pp20) cc_final: 0.6903 (pp20) REVERT: B 810 PHE cc_start: 0.6608 (t80) cc_final: 0.6138 (t80) REVERT: B 814 LEU cc_start: 0.8646 (mt) cc_final: 0.8417 (mt) REVERT: B 820 LYS cc_start: 0.8339 (pttm) cc_final: 0.7937 (pttm) REVERT: B 828 LYS cc_start: 0.8443 (mmtt) cc_final: 0.7759 (mmtt) REVERT: B 834 CYS cc_start: 0.7748 (m) cc_final: 0.7436 (m) REVERT: B 854 LEU cc_start: 0.8198 (tp) cc_final: 0.7789 (tp) REVERT: B 858 TYR cc_start: 0.6842 (m-80) cc_final: 0.6487 (m-80) REVERT: B 874 GLU cc_start: 0.7644 (pp20) cc_final: 0.7351 (pp20) REVERT: B 883 LEU cc_start: 0.8511 (tp) cc_final: 0.8283 (tp) REVERT: B 884 GLN cc_start: 0.7857 (mm-40) cc_final: 0.7656 (mm-40) REVERT: B 901 LEU cc_start: 0.8007 (mt) cc_final: 0.7785 (mt) REVERT: B 916 LEU cc_start: 0.8154 (mm) cc_final: 0.7870 (mm) REVERT: B 935 HIS cc_start: 0.7963 (t-90) cc_final: 0.7536 (t70) REVERT: B 937 ASP cc_start: 0.6264 (t0) cc_final: 0.5507 (t0) REVERT: B 939 LYS cc_start: 0.8091 (mppt) cc_final: 0.7135 (mppt) REVERT: B 970 LYS cc_start: 0.7519 (pttp) cc_final: 0.7304 (pttp) REVERT: B 971 LEU cc_start: 0.7955 (tp) cc_final: 0.7332 (tp) REVERT: B 983 VAL cc_start: 0.8541 (m) cc_final: 0.8101 (p) REVERT: B 1010 GLU cc_start: 0.7828 (pp20) cc_final: 0.7111 (tm-30) REVERT: B 1012 LYS cc_start: 0.8610 (mmtt) cc_final: 0.8123 (mmtt) REVERT: C 228 LYS cc_start: 0.7724 (pptt) cc_final: 0.7440 (pptt) REVERT: C 376 GLU cc_start: 0.7744 (mm-30) cc_final: 0.7302 (mm-30) REVERT: C 381 TYR cc_start: 0.7896 (t80) cc_final: 0.7252 (t80) REVERT: C 393 ARG cc_start: 0.4754 (ptt-90) cc_final: 0.4549 (ptt-90) REVERT: C 484 ASP cc_start: 0.7414 (p0) cc_final: 0.7178 (p0) REVERT: C 513 PHE cc_start: 0.5906 (t80) cc_final: 0.5641 (t80) REVERT: C 524 PHE cc_start: 0.6136 (t80) cc_final: 0.5876 (t80) REVERT: C 652 GLU cc_start: 0.6275 (mp0) cc_final: 0.6067 (mp0) REVERT: C 659 MET cc_start: 0.7246 (tpt) cc_final: 0.6769 (tpt) REVERT: C 675 LYS cc_start: 0.7812 (tttp) cc_final: 0.7599 (tttp) REVERT: C 731 PHE cc_start: 0.7517 (m-10) cc_final: 0.7194 (m-80) REVERT: C 772 LEU cc_start: 0.8655 (tp) cc_final: 0.8406 (tp) REVERT: C 784 CYS cc_start: 0.8242 (m) cc_final: 0.8040 (m) REVERT: C 799 GLU cc_start: 0.7206 (pp20) cc_final: 0.6816 (pp20) REVERT: C 813 ARG cc_start: 0.8572 (mtp85) cc_final: 0.8269 (mtm180) REVERT: C 828 LYS cc_start: 0.8395 (mmtt) cc_final: 0.7896 (mttt) REVERT: C 831 LEU cc_start: 0.8305 (mp) cc_final: 0.7912 (mp) REVERT: C 854 LEU cc_start: 0.8245 (tp) cc_final: 0.7839 (tp) REVERT: C 858 TYR cc_start: 0.6868 (m-80) cc_final: 0.6606 (m-80) REVERT: C 874 GLU cc_start: 0.7781 (pp20) cc_final: 0.7376 (pp20) REVERT: C 875 LYS cc_start: 0.7478 (mttp) cc_final: 0.6812 (mttp) REVERT: C 883 LEU cc_start: 0.8489 (tp) cc_final: 0.8209 (tp) REVERT: C 884 GLN cc_start: 0.7833 (mm110) cc_final: 0.7563 (mm110) REVERT: C 901 LEU cc_start: 0.7664 (mt) cc_final: 0.7416 (mt) REVERT: C 905 LEU cc_start: 0.8316 (tp) cc_final: 0.7969 (tp) REVERT: C 935 HIS cc_start: 0.7875 (t-90) cc_final: 0.7562 (t-90) REVERT: C 941 GLN cc_start: 0.7479 (mm-40) cc_final: 0.7013 (mm-40) REVERT: C 942 MET cc_start: 0.2956 (mtm) cc_final: 0.1544 (mtm) REVERT: C 943 LEU cc_start: 0.8427 (tp) cc_final: 0.7813 (tp) REVERT: C 970 LYS cc_start: 0.7107 (pttp) cc_final: 0.6598 (pttp) REVERT: C 971 LEU cc_start: 0.8243 (tp) cc_final: 0.7885 (tp) REVERT: C 1012 LYS cc_start: 0.8381 (mmtt) cc_final: 0.7868 (mmtt) REVERT: D 137 ARG cc_start: 0.7926 (ptt90) cc_final: 0.6887 (mtm110) REVERT: D 228 LYS cc_start: 0.7808 (pptt) cc_final: 0.7526 (pptt) REVERT: D 645 MET cc_start: 0.7056 (mmp) cc_final: 0.6789 (mmp) REVERT: D 650 LYS cc_start: 0.8187 (tttt) cc_final: 0.7704 (tttt) REVERT: D 651 ILE cc_start: 0.8336 (mm) cc_final: 0.7963 (mm) REVERT: D 652 GLU cc_start: 0.6448 (mp0) cc_final: 0.5971 (mp0) REVERT: D 659 MET cc_start: 0.7870 (ttt) cc_final: 0.7471 (ttt) REVERT: D 661 HIS cc_start: 0.7457 (m-70) cc_final: 0.7106 (m-70) REVERT: D 731 PHE cc_start: 0.7525 (m-10) cc_final: 0.7314 (m-10) REVERT: D 784 CYS cc_start: 0.8359 (m) cc_final: 0.8019 (m) REVERT: D 813 ARG cc_start: 0.8477 (mtm180) cc_final: 0.8156 (mtm180) REVERT: D 815 LEU cc_start: 0.8726 (tp) cc_final: 0.8515 (tp) REVERT: D 826 LEU cc_start: 0.7333 (tp) cc_final: 0.6900 (tp) REVERT: D 828 LYS cc_start: 0.8550 (mmtt) cc_final: 0.7600 (mmtt) REVERT: D 874 GLU cc_start: 0.7706 (pp20) cc_final: 0.7422 (pp20) REVERT: D 875 LYS cc_start: 0.7824 (mttp) cc_final: 0.7496 (mttp) REVERT: D 901 LEU cc_start: 0.8027 (mt) cc_final: 0.7786 (mt) REVERT: D 929 LEU cc_start: 0.8563 (mt) cc_final: 0.8336 (mt) REVERT: D 935 HIS cc_start: 0.8091 (t-90) cc_final: 0.7765 (t70) REVERT: D 937 ASP cc_start: 0.6333 (t0) cc_final: 0.5448 (t0) REVERT: D 939 LYS cc_start: 0.8115 (mppt) cc_final: 0.7441 (mppt) REVERT: D 941 GLN cc_start: 0.7908 (mm-40) cc_final: 0.7539 (mm-40) REVERT: D 942 MET cc_start: 0.3402 (mtt) cc_final: 0.2080 (mtp) REVERT: D 970 LYS cc_start: 0.7587 (pttp) cc_final: 0.6845 (pttp) REVERT: D 983 VAL cc_start: 0.8472 (m) cc_final: 0.8209 (m) REVERT: D 1000 LEU cc_start: 0.7424 (tp) cc_final: 0.7206 (tp) REVERT: D 1010 GLU cc_start: 0.8030 (pp20) cc_final: 0.7463 (tm-30) REVERT: D 1012 LYS cc_start: 0.8627 (mmtt) cc_final: 0.7952 (mmtt) REVERT: D 1016 GLU cc_start: 0.8573 (pt0) cc_final: 0.8265 (pt0) REVERT: D 1031 ILE cc_start: 0.2908 (mp) cc_final: 0.2691 (mp) REVERT: E 134 LYS cc_start: 0.6658 (mppt) cc_final: 0.5901 (mmtm) REVERT: E 339 LYS cc_start: 0.5801 (tmtt) cc_final: 0.5128 (tptp) REVERT: E 484 ASP cc_start: 0.7789 (p0) cc_final: 0.7514 (p0) REVERT: E 530 TYR cc_start: 0.7219 (m-80) cc_final: 0.6793 (m-80) REVERT: E 600 GLN cc_start: 0.6625 (mp10) cc_final: 0.6102 (mp10) REVERT: E 645 MET cc_start: 0.6972 (mmp) cc_final: 0.6740 (mmp) REVERT: E 659 MET cc_start: 0.7670 (tpt) cc_final: 0.7084 (tpt) REVERT: E 731 PHE cc_start: 0.7632 (m-10) cc_final: 0.7354 (m-10) REVERT: E 784 CYS cc_start: 0.8014 (m) cc_final: 0.7559 (m) REVERT: E 795 GLN cc_start: 0.7803 (mp10) cc_final: 0.7509 (mp10) REVERT: E 798 VAL cc_start: 0.8111 (m) cc_final: 0.6825 (p) REVERT: E 803 SER cc_start: 0.7869 (m) cc_final: 0.7441 (m) REVERT: E 810 PHE cc_start: 0.6642 (t80) cc_final: 0.5896 (t80) REVERT: E 813 ARG cc_start: 0.8523 (mtp180) cc_final: 0.8217 (mtp180) REVERT: E 814 LEU cc_start: 0.8598 (mt) cc_final: 0.8322 (mt) REVERT: E 815 LEU cc_start: 0.8661 (tp) cc_final: 0.8291 (mt) REVERT: E 826 LEU cc_start: 0.7927 (tp) cc_final: 0.7121 (tp) REVERT: E 828 LYS cc_start: 0.8417 (mmtt) cc_final: 0.7452 (mmtt) REVERT: E 831 LEU cc_start: 0.8463 (mp) cc_final: 0.8182 (mp) REVERT: E 834 CYS cc_start: 0.7762 (m) cc_final: 0.7524 (m) REVERT: E 844 LEU cc_start: 0.9153 (mp) cc_final: 0.8828 (mm) REVERT: E 854 LEU cc_start: 0.8370 (tp) cc_final: 0.7829 (tp) REVERT: E 874 GLU cc_start: 0.7662 (pp20) cc_final: 0.7403 (tp30) REVERT: E 875 LYS cc_start: 0.7681 (mttp) cc_final: 0.7040 (mttm) REVERT: E 878 ASP cc_start: 0.5127 (p0) cc_final: 0.4534 (p0) REVERT: E 884 GLN cc_start: 0.7532 (mm-40) cc_final: 0.6972 (mm110) REVERT: E 917 ARG cc_start: 0.7058 (ttt90) cc_final: 0.6537 (mmm-85) REVERT: E 935 HIS cc_start: 0.8214 (t-90) cc_final: 0.7910 (t70) REVERT: E 942 MET cc_start: 0.2991 (mtt) cc_final: 0.1942 (mtt) REVERT: E 970 LYS cc_start: 0.7858 (pttp) cc_final: 0.7335 (pttp) REVERT: E 1000 LEU cc_start: 0.7347 (tp) cc_final: 0.6727 (tp) REVERT: E 1011 THR cc_start: 0.8783 (p) cc_final: 0.8515 (p) REVERT: E 1012 LYS cc_start: 0.8443 (mmtt) cc_final: 0.7651 (mmtt) REVERT: E 1016 GLU cc_start: 0.8633 (pt0) cc_final: 0.8364 (pt0) REVERT: E 1022 LYS cc_start: 0.7847 (mppt) cc_final: 0.7619 (mppt) REVERT: F 137 ARG cc_start: 0.8552 (ptt90) cc_final: 0.8172 (ptt-90) REVERT: F 236 MET cc_start: 0.6815 (tpt) cc_final: 0.6560 (tpp) REVERT: F 530 TYR cc_start: 0.8112 (m-80) cc_final: 0.7687 (m-80) REVERT: F 570 TYR cc_start: 0.6064 (m-10) cc_final: 0.5822 (m-10) REVERT: F 645 MET cc_start: 0.7005 (mmp) cc_final: 0.6613 (mmp) REVERT: F 659 MET cc_start: 0.7958 (ttt) cc_final: 0.7708 (ttt) REVERT: F 664 SER cc_start: 0.8691 (p) cc_final: 0.8467 (p) REVERT: F 731 PHE cc_start: 0.7754 (m-10) cc_final: 0.7541 (m-10) REVERT: F 758 LEU cc_start: 0.8137 (tp) cc_final: 0.7839 (tp) REVERT: F 760 GLU cc_start: 0.7648 (pm20) cc_final: 0.7213 (mp0) REVERT: F 774 LEU cc_start: 0.7989 (mt) cc_final: 0.7736 (mt) REVERT: F 783 CYS cc_start: 0.7601 (p) cc_final: 0.7367 (p) REVERT: F 784 CYS cc_start: 0.8062 (m) cc_final: 0.7270 (m) REVERT: F 787 ILE cc_start: 0.8636 (pt) cc_final: 0.8231 (mm) REVERT: F 799 GLU cc_start: 0.7236 (pp20) cc_final: 0.6909 (pp20) REVERT: F 803 SER cc_start: 0.7760 (m) cc_final: 0.7462 (m) REVERT: F 810 PHE cc_start: 0.6383 (t80) cc_final: 0.6083 (t80) REVERT: F 844 LEU cc_start: 0.9127 (mp) cc_final: 0.8867 (mt) REVERT: F 852 HIS cc_start: 0.8600 (m90) cc_final: 0.8131 (m90) REVERT: F 854 LEU cc_start: 0.8314 (tp) cc_final: 0.7098 (tp) REVERT: F 858 TYR cc_start: 0.7088 (m-80) cc_final: 0.6328 (m-80) REVERT: F 875 LYS cc_start: 0.7799 (mttp) cc_final: 0.7061 (mttm) REVERT: F 884 GLN cc_start: 0.7531 (mm-40) cc_final: 0.6973 (mm110) REVERT: F 885 LYS cc_start: 0.8035 (mttp) cc_final: 0.7824 (mttp) REVERT: F 901 LEU cc_start: 0.7920 (mt) cc_final: 0.7689 (mt) REVERT: F 915 TYR cc_start: 0.7037 (m-10) cc_final: 0.6791 (m-10) REVERT: F 929 LEU cc_start: 0.8611 (mt) cc_final: 0.8399 (mt) REVERT: F 935 HIS cc_start: 0.7883 (t-90) cc_final: 0.7609 (t-90) REVERT: F 943 LEU cc_start: 0.8633 (tp) cc_final: 0.8412 (tp) REVERT: F 970 LYS cc_start: 0.7854 (pptt) cc_final: 0.7321 (pptt) REVERT: F 1000 LEU cc_start: 0.7323 (tp) cc_final: 0.7068 (tp) REVERT: F 1010 GLU cc_start: 0.7743 (pm20) cc_final: 0.7047 (pm20) REVERT: F 1012 LYS cc_start: 0.8669 (mmtt) cc_final: 0.8111 (mttt) REVERT: F 1016 GLU cc_start: 0.8689 (pt0) cc_final: 0.8392 (pt0) REVERT: F 1022 LYS cc_start: 0.7752 (mppt) cc_final: 0.7235 (mppt) REVERT: G 137 ARG cc_start: 0.7969 (ptp90) cc_final: 0.7649 (ptp-110) REVERT: G 484 ASP cc_start: 0.8245 (p0) cc_final: 0.7994 (p0) REVERT: G 645 MET cc_start: 0.7037 (mmp) cc_final: 0.6631 (mmp) REVERT: G 652 GLU cc_start: 0.6413 (mp0) cc_final: 0.6111 (mp0) REVERT: G 659 MET cc_start: 0.7880 (ttt) cc_final: 0.7444 (ttt) REVERT: G 675 LYS cc_start: 0.7730 (tppp) cc_final: 0.7473 (tppp) REVERT: G 679 LEU cc_start: 0.8180 (mt) cc_final: 0.7899 (mt) REVERT: G 731 PHE cc_start: 0.7565 (m-10) cc_final: 0.7295 (m-10) REVERT: G 758 LEU cc_start: 0.8158 (tp) cc_final: 0.7904 (tp) REVERT: G 774 LEU cc_start: 0.8041 (mt) cc_final: 0.7577 (mt) REVERT: G 781 HIS cc_start: 0.6656 (t70) cc_final: 0.5796 (t70) REVERT: G 784 CYS cc_start: 0.8127 (m) cc_final: 0.7604 (m) REVERT: G 810 PHE cc_start: 0.6838 (t80) cc_final: 0.6567 (t80) REVERT: G 815 LEU cc_start: 0.8851 (tp) cc_final: 0.8535 (mt) REVERT: G 828 LYS cc_start: 0.8436 (mmtt) cc_final: 0.7506 (mmtp) REVERT: G 848 LEU cc_start: 0.8348 (tp) cc_final: 0.8108 (tp) REVERT: G 858 TYR cc_start: 0.7185 (m-80) cc_final: 0.6967 (m-80) REVERT: G 874 GLU cc_start: 0.7676 (pp20) cc_final: 0.7290 (tp30) REVERT: G 875 LYS cc_start: 0.7882 (mttp) cc_final: 0.7382 (mttp) REVERT: G 941 GLN cc_start: 0.7903 (mm-40) cc_final: 0.7490 (mm-40) REVERT: G 955 CYS cc_start: 0.8550 (m) cc_final: 0.8130 (p) REVERT: G 956 TRP cc_start: 0.7211 (t60) cc_final: 0.6990 (t60) REVERT: G 957 ASN cc_start: 0.3712 (m110) cc_final: 0.3309 (m110) REVERT: G 970 LYS cc_start: 0.7848 (pttp) cc_final: 0.6996 (pttp) REVERT: G 983 VAL cc_start: 0.8427 (m) cc_final: 0.7836 (p) REVERT: G 1002 LEU cc_start: 0.8329 (mm) cc_final: 0.7319 (mp) REVERT: G 1012 LYS cc_start: 0.8633 (mmtt) cc_final: 0.7677 (mttt) REVERT: G 1016 GLU cc_start: 0.8635 (pt0) cc_final: 0.8322 (pt0) REVERT: H 135 MET cc_start: 0.5647 (pmm) cc_final: 0.4137 (pmm) REVERT: H 228 LYS cc_start: 0.7894 (pptt) cc_final: 0.7589 (pptt) REVERT: H 419 LYS cc_start: 0.6933 (mmpt) cc_final: 0.6406 (mmmt) REVERT: H 651 ILE cc_start: 0.8000 (mm) cc_final: 0.7550 (mm) REVERT: H 652 GLU cc_start: 0.6162 (mp0) cc_final: 0.5915 (mp0) REVERT: H 654 ASN cc_start: 0.8415 (m110) cc_final: 0.8094 (m-40) REVERT: H 664 SER cc_start: 0.8558 (p) cc_final: 0.8313 (p) REVERT: H 669 LYS cc_start: 0.8266 (ptpp) cc_final: 0.7989 (ptpp) REVERT: H 731 PHE cc_start: 0.7533 (m-10) cc_final: 0.7318 (m-10) REVERT: H 774 LEU cc_start: 0.7883 (mt) cc_final: 0.7574 (mt) REVERT: H 784 CYS cc_start: 0.8226 (m) cc_final: 0.7680 (m) REVERT: H 796 LYS cc_start: 0.8198 (tppp) cc_final: 0.7893 (tppp) REVERT: H 799 GLU cc_start: 0.7297 (pp20) cc_final: 0.6783 (pp20) REVERT: H 810 PHE cc_start: 0.6711 (t80) cc_final: 0.6171 (t80) REVERT: H 814 LEU cc_start: 0.8684 (mt) cc_final: 0.8464 (mt) REVERT: H 820 LYS cc_start: 0.8165 (pttm) cc_final: 0.7730 (pttm) REVERT: H 828 LYS cc_start: 0.8528 (mmtt) cc_final: 0.7844 (mmtt) REVERT: H 858 TYR cc_start: 0.6937 (m-80) cc_final: 0.6628 (m-80) REVERT: H 874 GLU cc_start: 0.7556 (pp20) cc_final: 0.7096 (tp30) REVERT: H 875 LYS cc_start: 0.7898 (mttp) cc_final: 0.7592 (mttp) REVERT: H 882 ASN cc_start: 0.8025 (t0) cc_final: 0.7051 (t0) REVERT: H 884 GLN cc_start: 0.7846 (mm-40) cc_final: 0.7356 (mm110) REVERT: H 901 LEU cc_start: 0.7937 (mt) cc_final: 0.7692 (mt) REVERT: H 909 GLN cc_start: 0.8325 (mm-40) cc_final: 0.7778 (mm-40) REVERT: H 916 LEU cc_start: 0.8196 (mm) cc_final: 0.7808 (mm) REVERT: H 939 LYS cc_start: 0.7966 (mppt) cc_final: 0.7011 (mppt) REVERT: H 971 LEU cc_start: 0.8272 (tp) cc_final: 0.7959 (tp) REVERT: H 983 VAL cc_start: 0.8531 (m) cc_final: 0.8002 (m) REVERT: H 998 GLN cc_start: 0.6900 (mp10) cc_final: 0.6648 (mp10) REVERT: H 999 SER cc_start: 0.6289 (t) cc_final: 0.5431 (t) REVERT: H 1000 LEU cc_start: 0.7785 (tp) cc_final: 0.7156 (tp) REVERT: H 1002 LEU cc_start: 0.8178 (mm) cc_final: 0.7591 (mm) REVERT: H 1012 LYS cc_start: 0.8480 (mmtt) cc_final: 0.7570 (mptt) REVERT: I 135 MET cc_start: 0.5639 (pmm) cc_final: 0.4174 (pmm) REVERT: I 137 ARG cc_start: 0.8537 (ptt90) cc_final: 0.8245 (ttp80) REVERT: I 256 HIS cc_start: 0.6516 (t-90) cc_final: 0.6314 (t-90) REVERT: I 413 ILE cc_start: 0.8446 (tt) cc_final: 0.8217 (tp) REVERT: I 419 LYS cc_start: 0.6734 (mmpt) cc_final: 0.6262 (mmmt) REVERT: I 522 GLN cc_start: 0.7623 (tm-30) cc_final: 0.7415 (tm-30) REVERT: I 611 GLU cc_start: 0.7340 (tp30) cc_final: 0.6773 (tp30) REVERT: I 615 LYS cc_start: 0.7807 (mtmm) cc_final: 0.7540 (mtmm) REVERT: I 650 LYS cc_start: 0.8021 (tttt) cc_final: 0.7687 (tttt) REVERT: I 652 GLU cc_start: 0.6230 (mp0) cc_final: 0.5939 (mp0) REVERT: I 659 MET cc_start: 0.7647 (tpt) cc_final: 0.7030 (tpt) REVERT: I 669 LYS cc_start: 0.8469 (ptpt) cc_final: 0.8028 (ptpt) REVERT: I 731 PHE cc_start: 0.7622 (m-10) cc_final: 0.7394 (m-10) REVERT: I 771 ARG cc_start: 0.7727 (ptp90) cc_final: 0.7477 (ptp90) REVERT: I 772 LEU cc_start: 0.8597 (tp) cc_final: 0.8199 (tp) REVERT: I 784 CYS cc_start: 0.7984 (m) cc_final: 0.7515 (m) REVERT: I 798 VAL cc_start: 0.8158 (m) cc_final: 0.7775 (p) REVERT: I 799 GLU cc_start: 0.7086 (pp20) cc_final: 0.6608 (pp20) REVERT: I 810 PHE cc_start: 0.6891 (t80) cc_final: 0.5996 (t80) REVERT: I 814 LEU cc_start: 0.8713 (mt) cc_final: 0.8481 (mt) REVERT: I 820 LYS cc_start: 0.8072 (pttm) cc_final: 0.7867 (pttm) REVERT: I 828 LYS cc_start: 0.8374 (mmtt) cc_final: 0.7587 (mmtt) REVERT: I 844 LEU cc_start: 0.8999 (mp) cc_final: 0.8760 (mm) REVERT: I 848 LEU cc_start: 0.8305 (tp) cc_final: 0.8095 (tp) REVERT: I 858 TYR cc_start: 0.6983 (m-80) cc_final: 0.6681 (m-80) REVERT: I 875 LYS cc_start: 0.7713 (mttp) cc_final: 0.7324 (mttp) REVERT: I 882 ASN cc_start: 0.7957 (t0) cc_final: 0.7284 (t0) REVERT: I 913 HIS cc_start: 0.7789 (m90) cc_final: 0.7356 (m90) REVERT: I 935 HIS cc_start: 0.7997 (t-90) cc_final: 0.7737 (t70) REVERT: I 941 GLN cc_start: 0.7737 (mm-40) cc_final: 0.7317 (mm-40) REVERT: I 970 LYS cc_start: 0.7132 (pttp) cc_final: 0.6008 (pttp) REVERT: I 971 LEU cc_start: 0.8317 (tp) cc_final: 0.6728 (tp) REVERT: I 983 VAL cc_start: 0.8477 (m) cc_final: 0.7947 (p) REVERT: I 999 SER cc_start: 0.5695 (t) cc_final: 0.5157 (t) REVERT: I 1010 GLU cc_start: 0.7274 (pm20) cc_final: 0.6380 (pm20) REVERT: I 1012 LYS cc_start: 0.8483 (mmtt) cc_final: 0.7632 (mmtt) REVERT: I 1016 GLU cc_start: 0.8372 (pt0) cc_final: 0.8087 (pt0) REVERT: I 1022 LYS cc_start: 0.7566 (mppt) cc_final: 0.7056 (mppt) REVERT: J 513 PHE cc_start: 0.6765 (m-80) cc_final: 0.6462 (m-80) REVERT: J 608 LYS cc_start: 0.8379 (mppt) cc_final: 0.8102 (mmtt) REVERT: J 731 PHE cc_start: 0.7762 (m-10) cc_final: 0.7535 (m-10) REVERT: J 774 LEU cc_start: 0.7915 (mt) cc_final: 0.7550 (mt) REVERT: J 784 CYS cc_start: 0.8207 (m) cc_final: 0.7774 (m) REVERT: J 796 LYS cc_start: 0.7922 (mmmm) cc_final: 0.7699 (tttm) REVERT: J 810 PHE cc_start: 0.6650 (t80) cc_final: 0.5977 (t80) REVERT: J 813 ARG cc_start: 0.8422 (ptm160) cc_final: 0.8007 (ptm160) REVERT: J 814 LEU cc_start: 0.8928 (mt) cc_final: 0.8674 (mt) REVERT: J 826 LEU cc_start: 0.7772 (tp) cc_final: 0.7264 (tp) REVERT: J 841 CYS cc_start: 0.8369 (m) cc_final: 0.8078 (m) REVERT: J 874 GLU cc_start: 0.7559 (pp20) cc_final: 0.7211 (pp20) REVERT: J 875 LYS cc_start: 0.7836 (mttp) cc_final: 0.7396 (mttp) REVERT: J 884 GLN cc_start: 0.7581 (mm-40) cc_final: 0.7152 (mm-40) REVERT: J 901 LEU cc_start: 0.8121 (mt) cc_final: 0.7896 (mt) REVERT: J 929 LEU cc_start: 0.8726 (mt) cc_final: 0.8434 (mt) REVERT: J 935 HIS cc_start: 0.7872 (t-90) cc_final: 0.7516 (t70) REVERT: J 970 LYS cc_start: 0.7731 (pttp) cc_final: 0.7279 (pttp) REVERT: J 971 LEU cc_start: 0.8295 (tp) cc_final: 0.7445 (tp) REVERT: J 1002 LEU cc_start: 0.7956 (mm) cc_final: 0.7501 (mp) REVERT: J 1010 GLU cc_start: 0.7943 (pm20) cc_final: 0.7416 (pm20) REVERT: J 1012 LYS cc_start: 0.8622 (mmtt) cc_final: 0.8117 (mmtt) REVERT: J 1016 GLU cc_start: 0.8688 (pt0) cc_final: 0.8386 (pt0) REVERT: J 1022 LYS cc_start: 0.7598 (mppt) cc_final: 0.7056 (mppt) REVERT: K 228 LYS cc_start: 0.7938 (pptt) cc_final: 0.7703 (pptt) REVERT: K 280 ASN cc_start: 0.6667 (m-40) cc_final: 0.6460 (m110) REVERT: K 530 TYR cc_start: 0.7376 (m-80) cc_final: 0.6535 (m-80) REVERT: K 572 ILE cc_start: 0.8474 (pt) cc_final: 0.8273 (pt) REVERT: K 650 LYS cc_start: 0.8026 (tttt) cc_final: 0.7665 (tttt) REVERT: K 652 GLU cc_start: 0.6455 (mp0) cc_final: 0.6093 (mp0) REVERT: K 660 ASP cc_start: 0.7776 (m-30) cc_final: 0.7568 (m-30) REVERT: K 731 PHE cc_start: 0.7601 (m-10) cc_final: 0.7308 (m-10) REVERT: K 758 LEU cc_start: 0.8041 (tp) cc_final: 0.7836 (tp) REVERT: K 774 LEU cc_start: 0.7887 (mt) cc_final: 0.7517 (mt) REVERT: K 783 CYS cc_start: 0.7513 (p) cc_final: 0.7270 (p) REVERT: K 784 CYS cc_start: 0.8150 (m) cc_final: 0.7581 (m) REVERT: K 803 SER cc_start: 0.8037 (m) cc_final: 0.7540 (m) REVERT: K 810 PHE cc_start: 0.6382 (t80) cc_final: 0.6071 (t80) REVERT: K 814 LEU cc_start: 0.8715 (mt) cc_final: 0.8413 (mt) REVERT: K 826 LEU cc_start: 0.7461 (tp) cc_final: 0.6395 (tp) REVERT: K 831 LEU cc_start: 0.8521 (mp) cc_final: 0.8195 (mp) REVERT: K 834 CYS cc_start: 0.7807 (m) cc_final: 0.7472 (m) REVERT: K 848 LEU cc_start: 0.8304 (tp) cc_final: 0.8060 (tp) REVERT: K 854 LEU cc_start: 0.8178 (tp) cc_final: 0.7462 (tp) REVERT: K 875 LYS cc_start: 0.7682 (mttp) cc_final: 0.7256 (mttp) REVERT: K 882 ASN cc_start: 0.7996 (m-40) cc_final: 0.7748 (m-40) REVERT: K 884 GLN cc_start: 0.7613 (mm-40) cc_final: 0.7165 (mm-40) REVERT: K 901 LEU cc_start: 0.8004 (mt) cc_final: 0.7773 (mt) REVERT: K 935 HIS cc_start: 0.8084 (t-90) cc_final: 0.7679 (t70) REVERT: K 999 SER cc_start: 0.5825 (t) cc_final: 0.5379 (t) REVERT: K 1002 LEU cc_start: 0.8199 (mm) cc_final: 0.7680 (mm) REVERT: K 1012 LYS cc_start: 0.8499 (mmtt) cc_final: 0.8176 (mmtt) REVERT: L 376 GLU cc_start: 0.7891 (mm-30) cc_final: 0.7608 (mm-30) REVERT: L 381 TYR cc_start: 0.7876 (t80) cc_final: 0.7348 (t80) REVERT: L 524 PHE cc_start: 0.6455 (t80) cc_final: 0.6020 (t80) REVERT: L 632 LEU cc_start: 0.8714 (mt) cc_final: 0.8416 (mt) REVERT: L 637 GLU cc_start: 0.7901 (tm-30) cc_final: 0.7701 (tm-30) REVERT: L 650 LYS cc_start: 0.7886 (tttt) cc_final: 0.7309 (tttt) REVERT: L 652 GLU cc_start: 0.6376 (mp0) cc_final: 0.6105 (mp0) REVERT: L 659 MET cc_start: 0.7837 (ttt) cc_final: 0.7482 (ttt) REVERT: L 731 PHE cc_start: 0.7546 (m-10) cc_final: 0.7314 (m-10) REVERT: L 758 LEU cc_start: 0.7893 (tp) cc_final: 0.7677 (tp) REVERT: L 774 LEU cc_start: 0.7905 (mt) cc_final: 0.7429 (mt) REVERT: L 784 CYS cc_start: 0.8321 (m) cc_final: 0.7900 (m) REVERT: L 799 GLU cc_start: 0.7269 (pp20) cc_final: 0.6776 (pp20) REVERT: L 810 PHE cc_start: 0.6731 (t80) cc_final: 0.6233 (t80) REVERT: L 813 ARG cc_start: 0.8437 (mtp85) cc_final: 0.8106 (mtm180) REVERT: L 817 VAL cc_start: 0.8346 (m) cc_final: 0.8082 (m) REVERT: L 820 LYS cc_start: 0.8451 (pttm) cc_final: 0.7984 (pttm) REVERT: L 828 LYS cc_start: 0.8589 (mmtt) cc_final: 0.7890 (mmtt) REVERT: L 831 LEU cc_start: 0.8448 (mp) cc_final: 0.8133 (mp) REVERT: L 834 CYS cc_start: 0.7784 (m) cc_final: 0.7423 (m) REVERT: L 854 LEU cc_start: 0.8309 (tp) cc_final: 0.7856 (tp) REVERT: L 874 GLU cc_start: 0.7777 (pp20) cc_final: 0.7109 (tm-30) REVERT: L 882 ASN cc_start: 0.7655 (t0) cc_final: 0.7034 (t0) REVERT: L 901 LEU cc_start: 0.8085 (mt) cc_final: 0.7776 (mt) REVERT: L 916 LEU cc_start: 0.8092 (mm) cc_final: 0.7767 (mm) REVERT: L 935 HIS cc_start: 0.7842 (t70) cc_final: 0.7356 (t70) REVERT: L 946 ASP cc_start: 0.7313 (t0) cc_final: 0.7036 (t0) REVERT: L 1010 GLU cc_start: 0.8002 (tm-30) cc_final: 0.7404 (tm-30) REVERT: L 1012 LYS cc_start: 0.8467 (mmtt) cc_final: 0.8030 (mmtt) REVERT: L 1022 LYS cc_start: 0.7890 (ttmt) cc_final: 0.7526 (ttmt) REVERT: L 1031 ILE cc_start: 0.3358 (mm) cc_final: 0.2610 (pt) outliers start: 14 outliers final: 8 residues processed: 2515 average time/residue: 0.6958 time to fit residues: 3002.3470 Evaluate side-chains 2345 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 2337 time to evaluate : 6.373 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 862 optimal weight: 6.9990 chunk 656 optimal weight: 6.9990 chunk 453 optimal weight: 0.3980 chunk 96 optimal weight: 6.9990 chunk 416 optimal weight: 0.9990 chunk 586 optimal weight: 40.0000 chunk 876 optimal weight: 0.2980 chunk 927 optimal weight: 2.9990 chunk 457 optimal weight: 5.9990 chunk 830 optimal weight: 7.9990 chunk 250 optimal weight: 7.9990 overall best weight: 2.1386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 795 GLN ** A 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 910 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 768 ASN ** C 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 355 GLN ** D 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 795 GLN ** D 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 913 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 795 GLN ** E 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 957 ASN ** F 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 975 ASN ** G 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 935 HIS H 957 ASN ** I 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 909 GLN ** I 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 795 GLN ** J 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 139 HIS ** L 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 795 GLN ** L 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5388 moved from start: 0.2421 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 78324 Z= 0.276 Angle : 0.800 8.770 105672 Z= 0.416 Chirality : 0.047 0.263 12144 Planarity : 0.005 0.067 13284 Dihedral : 6.299 41.715 10284 Min Nonbonded Distance : 2.406 Molprobity Statistics. All-atom Clashscore : 22.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.76 % Favored : 87.24 % Rotamer: Outliers : 0.05 % Allowed : 4.66 % Favored : 95.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.65 (0.08), residues: 9528 helix: -0.37 (0.08), residues: 4224 sheet: -3.32 (0.13), residues: 1248 loop : -2.73 (0.09), residues: 4056 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.002 TRP D 239 HIS 0.011 0.001 HIS G 647 PHE 0.032 0.001 PHE L 249 TYR 0.025 0.002 TYR C 563 ARG 0.034 0.001 ARG L 143 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2529 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 2525 time to evaluate : 6.400 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 419 LYS cc_start: 0.7208 (mmpt) cc_final: 0.6592 (mmmt) REVERT: A 484 ASP cc_start: 0.8274 (p0) cc_final: 0.8054 (p0) REVERT: A 530 TYR cc_start: 0.7641 (m-80) cc_final: 0.6959 (m-80) REVERT: A 615 LYS cc_start: 0.8064 (mtmt) cc_final: 0.7777 (mtmt) REVERT: A 645 MET cc_start: 0.7363 (mmp) cc_final: 0.6966 (mmp) REVERT: A 679 LEU cc_start: 0.8216 (mt) cc_final: 0.7868 (mt) REVERT: A 731 PHE cc_start: 0.7830 (m-10) cc_final: 0.7520 (m-10) REVERT: A 781 HIS cc_start: 0.6799 (t70) cc_final: 0.5678 (t70) REVERT: A 783 CYS cc_start: 0.7948 (p) cc_final: 0.7681 (p) REVERT: A 784 CYS cc_start: 0.8506 (m) cc_final: 0.7761 (m) REVERT: A 810 PHE cc_start: 0.6982 (t80) cc_final: 0.6504 (t80) REVERT: A 813 ARG cc_start: 0.8705 (mtm180) cc_final: 0.8485 (mtp180) REVERT: A 828 LYS cc_start: 0.8463 (mmtt) cc_final: 0.7644 (mmtt) REVERT: A 831 LEU cc_start: 0.8575 (mp) cc_final: 0.8301 (mp) REVERT: A 834 CYS cc_start: 0.8090 (m) cc_final: 0.7810 (m) REVERT: A 844 LEU cc_start: 0.9128 (mp) cc_final: 0.8866 (mm) REVERT: A 854 LEU cc_start: 0.8250 (tp) cc_final: 0.7540 (tp) REVERT: A 874 GLU cc_start: 0.8005 (pp20) cc_final: 0.7701 (pp20) REVERT: A 875 LYS cc_start: 0.7781 (mttp) cc_final: 0.7485 (mttm) REVERT: A 884 GLN cc_start: 0.7542 (mm-40) cc_final: 0.7128 (mm-40) REVERT: A 943 LEU cc_start: 0.8428 (tp) cc_final: 0.8034 (tp) REVERT: A 971 LEU cc_start: 0.8343 (tp) cc_final: 0.6869 (tp) REVERT: A 1010 GLU cc_start: 0.7912 (pm20) cc_final: 0.7302 (pm20) REVERT: A 1011 THR cc_start: 0.8765 (p) cc_final: 0.8507 (p) REVERT: A 1016 GLU cc_start: 0.8654 (pt0) cc_final: 0.8337 (pt0) REVERT: A 1022 LYS cc_start: 0.7789 (mppt) cc_final: 0.7358 (mppt) REVERT: B 228 LYS cc_start: 0.7762 (pptt) cc_final: 0.7545 (pptt) REVERT: B 381 TYR cc_start: 0.7599 (t80) cc_final: 0.7039 (t80) REVERT: B 659 MET cc_start: 0.7786 (tpt) cc_final: 0.7197 (tpt) REVERT: B 677 LEU cc_start: 0.8661 (tp) cc_final: 0.8327 (pp) REVERT: B 731 PHE cc_start: 0.7686 (m-10) cc_final: 0.7398 (m-10) REVERT: B 768 ASN cc_start: 0.6393 (m-40) cc_final: 0.6064 (m110) REVERT: B 784 CYS cc_start: 0.8342 (m) cc_final: 0.8047 (m) REVERT: B 799 GLU cc_start: 0.6951 (pp20) cc_final: 0.6412 (pp20) REVERT: B 810 PHE cc_start: 0.6869 (t80) cc_final: 0.6371 (t80) REVERT: B 813 ARG cc_start: 0.8397 (mtp180) cc_final: 0.8146 (mtp180) REVERT: B 820 LYS cc_start: 0.8396 (pttm) cc_final: 0.7969 (pttm) REVERT: B 828 LYS cc_start: 0.8517 (mmtt) cc_final: 0.7790 (mmtt) REVERT: B 834 CYS cc_start: 0.7883 (m) cc_final: 0.7582 (m) REVERT: B 858 TYR cc_start: 0.6939 (m-80) cc_final: 0.6520 (m-80) REVERT: B 874 GLU cc_start: 0.7768 (pp20) cc_final: 0.7296 (tm-30) REVERT: B 883 LEU cc_start: 0.8530 (tp) cc_final: 0.8296 (tp) REVERT: B 884 GLN cc_start: 0.7972 (mm-40) cc_final: 0.7733 (mm-40) REVERT: B 901 LEU cc_start: 0.8144 (mt) cc_final: 0.7907 (mt) REVERT: B 916 LEU cc_start: 0.8163 (mm) cc_final: 0.7836 (mm) REVERT: B 935 HIS cc_start: 0.8116 (t-90) cc_final: 0.7735 (t70) REVERT: B 937 ASP cc_start: 0.6300 (t0) cc_final: 0.5903 (t0) REVERT: B 939 LYS cc_start: 0.8164 (mppt) cc_final: 0.7556 (mppt) REVERT: B 942 MET cc_start: 0.3393 (mtt) cc_final: 0.3169 (mtt) REVERT: B 971 LEU cc_start: 0.7993 (tp) cc_final: 0.7183 (tp) REVERT: B 983 VAL cc_start: 0.8580 (m) cc_final: 0.8195 (p) REVERT: C 228 LYS cc_start: 0.7847 (pptt) cc_final: 0.7599 (pptt) REVERT: C 376 GLU cc_start: 0.7758 (mm-30) cc_final: 0.7273 (mm-30) REVERT: C 381 TYR cc_start: 0.8012 (t80) cc_final: 0.7376 (t80) REVERT: C 513 PHE cc_start: 0.6075 (t80) cc_final: 0.5721 (t80) REVERT: C 524 PHE cc_start: 0.6303 (t80) cc_final: 0.5994 (t80) REVERT: C 659 MET cc_start: 0.7430 (tpt) cc_final: 0.7025 (tpt) REVERT: C 675 LYS cc_start: 0.7991 (tttp) cc_final: 0.7742 (tttp) REVERT: C 731 PHE cc_start: 0.7692 (m-10) cc_final: 0.7176 (m-10) REVERT: C 772 LEU cc_start: 0.8636 (tp) cc_final: 0.8433 (tp) REVERT: C 784 CYS cc_start: 0.8373 (m) cc_final: 0.8161 (m) REVERT: C 799 GLU cc_start: 0.7331 (pp20) cc_final: 0.6840 (pp20) REVERT: C 802 LEU cc_start: 0.8473 (mt) cc_final: 0.8268 (mt) REVERT: C 813 ARG cc_start: 0.8592 (mtp85) cc_final: 0.8129 (mtm180) REVERT: C 826 LEU cc_start: 0.7375 (tp) cc_final: 0.6612 (tp) REVERT: C 831 LEU cc_start: 0.8355 (mp) cc_final: 0.7992 (mp) REVERT: C 834 CYS cc_start: 0.7540 (m) cc_final: 0.7181 (m) REVERT: C 854 LEU cc_start: 0.8347 (tp) cc_final: 0.7596 (tp) REVERT: C 858 TYR cc_start: 0.6904 (m-80) cc_final: 0.6486 (m-80) REVERT: C 874 GLU cc_start: 0.7889 (pp20) cc_final: 0.7508 (pp20) REVERT: C 875 LYS cc_start: 0.7731 (mttp) cc_final: 0.7065 (mttp) REVERT: C 883 LEU cc_start: 0.8477 (tp) cc_final: 0.8182 (tp) REVERT: C 884 GLN cc_start: 0.7921 (mm110) cc_final: 0.7631 (mm110) REVERT: C 905 LEU cc_start: 0.8377 (tp) cc_final: 0.8059 (tp) REVERT: C 935 HIS cc_start: 0.7944 (t-90) cc_final: 0.7655 (t-90) REVERT: C 941 GLN cc_start: 0.7360 (mm-40) cc_final: 0.6791 (mm-40) REVERT: C 969 ARG cc_start: 0.7563 (mmp80) cc_final: 0.6706 (mmp80) REVERT: C 1002 LEU cc_start: 0.8175 (mm) cc_final: 0.7334 (mm) REVERT: C 1012 LYS cc_start: 0.8413 (mmtt) cc_final: 0.7840 (mmtt) REVERT: D 484 ASP cc_start: 0.8105 (p0) cc_final: 0.7839 (p0) REVERT: D 645 MET cc_start: 0.7056 (mmp) cc_final: 0.6698 (mmp) REVERT: D 650 LYS cc_start: 0.8260 (tttt) cc_final: 0.7688 (tttt) REVERT: D 651 ILE cc_start: 0.8353 (mm) cc_final: 0.7918 (mm) REVERT: D 652 GLU cc_start: 0.6540 (mp0) cc_final: 0.6040 (mp0) REVERT: D 659 MET cc_start: 0.8059 (ttt) cc_final: 0.7599 (ttt) REVERT: D 661 HIS cc_start: 0.7600 (m-70) cc_final: 0.7259 (m-70) REVERT: D 731 PHE cc_start: 0.7631 (m-10) cc_final: 0.7335 (m-10) REVERT: D 784 CYS cc_start: 0.8404 (m) cc_final: 0.7981 (m) REVERT: D 813 ARG cc_start: 0.8615 (mtm180) cc_final: 0.8330 (mtm180) REVERT: D 826 LEU cc_start: 0.7358 (tp) cc_final: 0.7083 (tp) REVERT: D 828 LYS cc_start: 0.8552 (mmtt) cc_final: 0.7656 (mmtt) REVERT: D 831 LEU cc_start: 0.8559 (mp) cc_final: 0.8270 (mp) REVERT: D 834 CYS cc_start: 0.7734 (m) cc_final: 0.7515 (m) REVERT: D 874 GLU cc_start: 0.7818 (pp20) cc_final: 0.7577 (tp30) REVERT: D 875 LYS cc_start: 0.7931 (mttp) cc_final: 0.7620 (mttp) REVERT: D 884 GLN cc_start: 0.7865 (mm-40) cc_final: 0.7430 (mm110) REVERT: D 886 LEU cc_start: 0.9074 (tp) cc_final: 0.8809 (tp) REVERT: D 935 HIS cc_start: 0.8150 (t-90) cc_final: 0.7670 (t70) REVERT: D 937 ASP cc_start: 0.6367 (t0) cc_final: 0.5452 (t0) REVERT: D 939 LYS cc_start: 0.8216 (mppt) cc_final: 0.7561 (mppt) REVERT: D 941 GLN cc_start: 0.7929 (mm-40) cc_final: 0.7541 (mm-40) REVERT: D 942 MET cc_start: 0.3453 (mtt) cc_final: 0.1804 (mtp) REVERT: D 970 LYS cc_start: 0.7561 (pttp) cc_final: 0.6694 (pttp) REVERT: D 1000 LEU cc_start: 0.7151 (tp) cc_final: 0.6498 (tp) REVERT: D 1002 LEU cc_start: 0.8268 (mm) cc_final: 0.7913 (mt) REVERT: D 1012 LYS cc_start: 0.8739 (mmtt) cc_final: 0.8435 (mmtm) REVERT: D 1016 GLU cc_start: 0.8666 (pt0) cc_final: 0.8339 (pt0) REVERT: E 339 LYS cc_start: 0.6184 (tmtt) cc_final: 0.5804 (tptp) REVERT: E 364 VAL cc_start: 0.6935 (p) cc_final: 0.6684 (t) REVERT: E 484 ASP cc_start: 0.7790 (p0) cc_final: 0.7494 (p0) REVERT: E 637 GLU cc_start: 0.7559 (tm-30) cc_final: 0.7037 (tp30) REVERT: E 645 MET cc_start: 0.7110 (mmp) cc_final: 0.6863 (mmp) REVERT: E 650 LYS cc_start: 0.8510 (tttp) cc_final: 0.7255 (tttp) REVERT: E 659 MET cc_start: 0.7763 (tpt) cc_final: 0.7260 (tpt) REVERT: E 731 PHE cc_start: 0.7641 (m-10) cc_final: 0.7359 (m-10) REVERT: E 760 GLU cc_start: 0.7870 (pm20) cc_final: 0.7305 (mp0) REVERT: E 774 LEU cc_start: 0.8043 (mt) cc_final: 0.7665 (mt) REVERT: E 803 SER cc_start: 0.7977 (m) cc_final: 0.7436 (m) REVERT: E 810 PHE cc_start: 0.6769 (t80) cc_final: 0.6017 (t80) REVERT: E 813 ARG cc_start: 0.8648 (mtp180) cc_final: 0.8442 (mtp180) REVERT: E 814 LEU cc_start: 0.8705 (mt) cc_final: 0.8464 (mt) REVERT: E 815 LEU cc_start: 0.8787 (tp) cc_final: 0.8475 (mt) REVERT: E 820 LYS cc_start: 0.8214 (pttm) cc_final: 0.7960 (pttm) REVERT: E 826 LEU cc_start: 0.7542 (tp) cc_final: 0.6705 (tp) REVERT: E 828 LYS cc_start: 0.8341 (mmtt) cc_final: 0.7422 (mmtt) REVERT: E 831 LEU cc_start: 0.8386 (mp) cc_final: 0.8123 (mp) REVERT: E 834 CYS cc_start: 0.7906 (m) cc_final: 0.7543 (m) REVERT: E 854 LEU cc_start: 0.8606 (tp) cc_final: 0.7539 (tp) REVERT: E 874 GLU cc_start: 0.7823 (pp20) cc_final: 0.7535 (tp30) REVERT: E 875 LYS cc_start: 0.7802 (mttp) cc_final: 0.7375 (mttm) REVERT: E 878 ASP cc_start: 0.5543 (p0) cc_final: 0.5011 (p0) REVERT: E 884 GLN cc_start: 0.7703 (mm-40) cc_final: 0.7136 (mm110) REVERT: E 901 LEU cc_start: 0.7849 (mt) cc_final: 0.7627 (mt) REVERT: E 935 HIS cc_start: 0.8297 (t-90) cc_final: 0.8042 (t70) REVERT: E 1000 LEU cc_start: 0.7306 (tp) cc_final: 0.6781 (tp) REVERT: E 1016 GLU cc_start: 0.8707 (pt0) cc_final: 0.8382 (pt0) REVERT: E 1022 LYS cc_start: 0.7964 (mppt) cc_final: 0.7691 (mppt) REVERT: F 236 MET cc_start: 0.7010 (tpt) cc_final: 0.6793 (tpp) REVERT: F 530 TYR cc_start: 0.8140 (m-80) cc_final: 0.7761 (m-80) REVERT: F 645 MET cc_start: 0.7143 (mmp) cc_final: 0.6563 (mmp) REVERT: F 650 LYS cc_start: 0.8435 (tttt) cc_final: 0.7396 (tttt) REVERT: F 731 PHE cc_start: 0.7929 (m-10) cc_final: 0.7480 (m-10) REVERT: F 758 LEU cc_start: 0.8366 (tp) cc_final: 0.8160 (tp) REVERT: F 774 LEU cc_start: 0.8156 (mt) cc_final: 0.7878 (mt) REVERT: F 803 SER cc_start: 0.8116 (m) cc_final: 0.7570 (m) REVERT: F 810 PHE cc_start: 0.6629 (t80) cc_final: 0.6320 (t80) REVERT: F 820 LYS cc_start: 0.8167 (pttm) cc_final: 0.7955 (pttm) REVERT: F 826 LEU cc_start: 0.7921 (tp) cc_final: 0.7156 (tp) REVERT: F 828 LYS cc_start: 0.8589 (mmtt) cc_final: 0.8105 (mttt) REVERT: F 831 LEU cc_start: 0.8641 (mp) cc_final: 0.8307 (mp) REVERT: F 852 HIS cc_start: 0.8601 (m90) cc_final: 0.8222 (m90) REVERT: F 854 LEU cc_start: 0.8285 (tp) cc_final: 0.7245 (tp) REVERT: F 858 TYR cc_start: 0.7074 (m-80) cc_final: 0.6693 (m-80) REVERT: F 882 ASN cc_start: 0.7732 (t0) cc_final: 0.6836 (t0) REVERT: F 884 GLN cc_start: 0.7750 (mm-40) cc_final: 0.7476 (mm110) REVERT: F 901 LEU cc_start: 0.7946 (mt) cc_final: 0.7720 (mt) REVERT: F 912 THR cc_start: 0.7481 (t) cc_final: 0.7163 (t) REVERT: F 915 TYR cc_start: 0.7114 (m-10) cc_final: 0.6770 (m-10) REVERT: F 935 HIS cc_start: 0.8054 (t-90) cc_final: 0.7672 (t70) REVERT: F 955 CYS cc_start: 0.8565 (m) cc_final: 0.8350 (m) REVERT: F 969 ARG cc_start: 0.7875 (mmp-170) cc_final: 0.7525 (mmp80) REVERT: F 1000 LEU cc_start: 0.7766 (tp) cc_final: 0.7486 (tp) REVERT: F 1002 LEU cc_start: 0.7851 (mm) cc_final: 0.7046 (mp) REVERT: F 1016 GLU cc_start: 0.8649 (pt0) cc_final: 0.8423 (pt0) REVERT: F 1022 LYS cc_start: 0.7789 (mppt) cc_final: 0.7353 (mppt) REVERT: G 137 ARG cc_start: 0.7934 (ptp90) cc_final: 0.6323 (ptp90) REVERT: G 484 ASP cc_start: 0.8219 (p0) cc_final: 0.7968 (p0) REVERT: G 645 MET cc_start: 0.7186 (mmp) cc_final: 0.6858 (mmp) REVERT: G 650 LYS cc_start: 0.8180 (tttt) cc_final: 0.7926 (tttt) REVERT: G 652 GLU cc_start: 0.6517 (mp0) cc_final: 0.6100 (mp0) REVERT: G 659 MET cc_start: 0.7955 (ttt) cc_final: 0.7640 (ttt) REVERT: G 675 LYS cc_start: 0.8003 (tppp) cc_final: 0.7717 (tppp) REVERT: G 679 LEU cc_start: 0.8230 (mt) cc_final: 0.7926 (mt) REVERT: G 731 PHE cc_start: 0.7696 (m-10) cc_final: 0.7390 (m-10) REVERT: G 758 LEU cc_start: 0.8242 (tp) cc_final: 0.8041 (tp) REVERT: G 781 HIS cc_start: 0.6787 (t70) cc_final: 0.5342 (t70) REVERT: G 783 CYS cc_start: 0.7923 (p) cc_final: 0.7638 (p) REVERT: G 784 CYS cc_start: 0.8247 (m) cc_final: 0.7358 (m) REVERT: G 796 LYS cc_start: 0.7179 (mmmm) cc_final: 0.6965 (mmmm) REVERT: G 799 GLU cc_start: 0.7336 (pp20) cc_final: 0.6987 (pp20) REVERT: G 810 PHE cc_start: 0.7018 (t80) cc_final: 0.6473 (t80) REVERT: G 814 LEU cc_start: 0.8909 (mt) cc_final: 0.8597 (mt) REVERT: G 815 LEU cc_start: 0.8917 (tp) cc_final: 0.8541 (mt) REVERT: G 826 LEU cc_start: 0.7821 (tp) cc_final: 0.6966 (tp) REVERT: G 834 CYS cc_start: 0.7628 (m) cc_final: 0.7422 (m) REVERT: G 848 LEU cc_start: 0.8413 (tp) cc_final: 0.8170 (tp) REVERT: G 874 GLU cc_start: 0.7841 (pp20) cc_final: 0.7239 (tm-30) REVERT: G 941 GLN cc_start: 0.7844 (mm-40) cc_final: 0.7554 (mm-40) REVERT: G 955 CYS cc_start: 0.8640 (m) cc_final: 0.8220 (p) REVERT: G 956 TRP cc_start: 0.7303 (t60) cc_final: 0.7076 (t60) REVERT: G 970 LYS cc_start: 0.7802 (pttp) cc_final: 0.6720 (pttp) REVERT: G 983 VAL cc_start: 0.8547 (m) cc_final: 0.7931 (p) REVERT: G 1000 LEU cc_start: 0.7415 (tp) cc_final: 0.6909 (tp) REVERT: G 1002 LEU cc_start: 0.8320 (mm) cc_final: 0.7278 (mp) REVERT: G 1012 LYS cc_start: 0.8730 (mmtt) cc_final: 0.7805 (mttt) REVERT: G 1016 GLU cc_start: 0.8708 (pt0) cc_final: 0.8293 (pt0) REVERT: G 1022 LYS cc_start: 0.7985 (mppt) cc_final: 0.7688 (mppt) REVERT: H 228 LYS cc_start: 0.7820 (pptt) cc_final: 0.7466 (pptt) REVERT: H 524 PHE cc_start: 0.6424 (t80) cc_final: 0.5910 (t80) REVERT: H 658 ARG cc_start: 0.7589 (mmp80) cc_final: 0.7359 (mmp80) REVERT: H 731 PHE cc_start: 0.7656 (m-10) cc_final: 0.7408 (m-10) REVERT: H 772 LEU cc_start: 0.8491 (tp) cc_final: 0.8105 (tp) REVERT: H 784 CYS cc_start: 0.8413 (m) cc_final: 0.7951 (m) REVERT: H 796 LYS cc_start: 0.8369 (tppp) cc_final: 0.7862 (tppp) REVERT: H 799 GLU cc_start: 0.7245 (pp20) cc_final: 0.6662 (pp20) REVERT: H 810 PHE cc_start: 0.6988 (t80) cc_final: 0.6343 (t80) REVERT: H 814 LEU cc_start: 0.8740 (mt) cc_final: 0.8483 (mt) REVERT: H 820 LYS cc_start: 0.8240 (pttm) cc_final: 0.7646 (pttm) REVERT: H 828 LYS cc_start: 0.8518 (mmtt) cc_final: 0.7842 (mmtt) REVERT: H 831 LEU cc_start: 0.8652 (mp) cc_final: 0.8288 (mp) REVERT: H 834 CYS cc_start: 0.7593 (m) cc_final: 0.7276 (m) REVERT: H 852 HIS cc_start: 0.8786 (m90) cc_final: 0.8554 (m90) REVERT: H 858 TYR cc_start: 0.6996 (m-80) cc_final: 0.6629 (m-80) REVERT: H 874 GLU cc_start: 0.7732 (pp20) cc_final: 0.7313 (tp30) REVERT: H 882 ASN cc_start: 0.7998 (t0) cc_final: 0.7184 (t0) REVERT: H 901 LEU cc_start: 0.7955 (mt) cc_final: 0.7682 (mt) REVERT: H 909 GLN cc_start: 0.8291 (mm-40) cc_final: 0.7872 (mm-40) REVERT: H 916 LEU cc_start: 0.8246 (mm) cc_final: 0.7875 (mm) REVERT: H 939 LYS cc_start: 0.8097 (mppt) cc_final: 0.6864 (mmtm) REVERT: H 941 GLN cc_start: 0.7946 (mm-40) cc_final: 0.7642 (mm-40) REVERT: H 956 TRP cc_start: 0.7422 (t60) cc_final: 0.7147 (t60) REVERT: H 968 LEU cc_start: 0.8774 (pp) cc_final: 0.8387 (pp) REVERT: H 969 ARG cc_start: 0.7610 (mmp80) cc_final: 0.7201 (mmp80) REVERT: H 971 LEU cc_start: 0.8342 (tp) cc_final: 0.7616 (tp) REVERT: H 983 VAL cc_start: 0.8495 (m) cc_final: 0.7888 (m) REVERT: H 986 LEU cc_start: 0.6623 (mt) cc_final: 0.6390 (mt) REVERT: H 989 VAL cc_start: 0.8704 (p) cc_final: 0.8304 (t) REVERT: H 998 GLN cc_start: 0.6924 (mp10) cc_final: 0.6377 (mp10) REVERT: H 1002 LEU cc_start: 0.8133 (mm) cc_final: 0.7593 (mm) REVERT: H 1012 LYS cc_start: 0.8531 (mmtt) cc_final: 0.7045 (mmtp) REVERT: H 1022 LYS cc_start: 0.7992 (mppt) cc_final: 0.7785 (mppt) REVERT: I 137 ARG cc_start: 0.8634 (ptt90) cc_final: 0.7042 (mtm110) REVERT: I 247 ASP cc_start: 0.5461 (m-30) cc_final: 0.5083 (m-30) REVERT: I 645 MET cc_start: 0.7500 (mmp) cc_final: 0.7280 (mmp) REVERT: I 650 LYS cc_start: 0.8147 (tttt) cc_final: 0.7216 (tttt) REVERT: I 652 GLU cc_start: 0.6326 (mp0) cc_final: 0.5824 (mp0) REVERT: I 658 ARG cc_start: 0.7588 (mmp80) cc_final: 0.7230 (mmp80) REVERT: I 659 MET cc_start: 0.7757 (tpt) cc_final: 0.7243 (tpt) REVERT: I 669 LYS cc_start: 0.8607 (ptpt) cc_final: 0.8224 (ptpt) REVERT: I 731 PHE cc_start: 0.7627 (m-10) cc_final: 0.7344 (m-10) REVERT: I 771 ARG cc_start: 0.7658 (ptp90) cc_final: 0.7387 (ptp90) REVERT: I 772 LEU cc_start: 0.8635 (tp) cc_final: 0.8250 (tp) REVERT: I 783 CYS cc_start: 0.7325 (p) cc_final: 0.7075 (p) REVERT: I 784 CYS cc_start: 0.8088 (m) cc_final: 0.7432 (m) REVERT: I 786 ASP cc_start: 0.8436 (m-30) cc_final: 0.7701 (m-30) REVERT: I 796 LYS cc_start: 0.7067 (mmmm) cc_final: 0.5714 (mmmm) REVERT: I 799 GLU cc_start: 0.7077 (pp20) cc_final: 0.6693 (pp20) REVERT: I 810 PHE cc_start: 0.7086 (t80) cc_final: 0.6247 (t80) REVERT: I 814 LEU cc_start: 0.8843 (mt) cc_final: 0.8614 (mt) REVERT: I 820 LYS cc_start: 0.8023 (pttm) cc_final: 0.7821 (pttm) REVERT: I 828 LYS cc_start: 0.8354 (mmtt) cc_final: 0.7537 (mmtt) REVERT: I 831 LEU cc_start: 0.8634 (mp) cc_final: 0.8303 (mp) REVERT: I 844 LEU cc_start: 0.9004 (mp) cc_final: 0.8690 (mm) REVERT: I 852 HIS cc_start: 0.8433 (m90) cc_final: 0.8123 (m90) REVERT: I 858 TYR cc_start: 0.7042 (m-80) cc_final: 0.6707 (m-80) REVERT: I 874 GLU cc_start: 0.7663 (pp20) cc_final: 0.7305 (pp20) REVERT: I 875 LYS cc_start: 0.7926 (mttp) cc_final: 0.7383 (mttm) REVERT: I 882 ASN cc_start: 0.7927 (t0) cc_final: 0.7409 (t0) REVERT: I 886 LEU cc_start: 0.9060 (tp) cc_final: 0.8746 (tp) REVERT: I 915 TYR cc_start: 0.6978 (m-10) cc_final: 0.6734 (m-10) REVERT: I 935 HIS cc_start: 0.8129 (t-90) cc_final: 0.7887 (t70) REVERT: I 942 MET cc_start: 0.3162 (mtp) cc_final: 0.2866 (mtp) REVERT: I 970 LYS cc_start: 0.7081 (pttp) cc_final: 0.5029 (pttp) REVERT: I 971 LEU cc_start: 0.8428 (tp) cc_final: 0.6740 (tp) REVERT: I 983 VAL cc_start: 0.8579 (m) cc_final: 0.8093 (p) REVERT: I 1002 LEU cc_start: 0.7980 (mm) cc_final: 0.7316 (mm) REVERT: I 1012 LYS cc_start: 0.8528 (mmtt) cc_final: 0.7308 (mttt) REVERT: I 1022 LYS cc_start: 0.7675 (mppt) cc_final: 0.7189 (mppt) REVERT: J 513 PHE cc_start: 0.6824 (m-80) cc_final: 0.6517 (m-80) REVERT: J 659 MET cc_start: 0.8055 (ttt) cc_final: 0.7779 (ttt) REVERT: J 675 LYS cc_start: 0.7951 (tptt) cc_final: 0.7665 (tptt) REVERT: J 731 PHE cc_start: 0.7881 (m-10) cc_final: 0.7564 (m-10) REVERT: J 760 GLU cc_start: 0.8141 (pm20) cc_final: 0.7836 (mp0) REVERT: J 774 LEU cc_start: 0.8029 (mt) cc_final: 0.7673 (mt) REVERT: J 784 CYS cc_start: 0.8383 (m) cc_final: 0.7937 (m) REVERT: J 786 ASP cc_start: 0.8371 (m-30) cc_final: 0.8125 (m-30) REVERT: J 795 GLN cc_start: 0.7884 (mp-120) cc_final: 0.7650 (mp10) REVERT: J 810 PHE cc_start: 0.6727 (t80) cc_final: 0.6306 (t80) REVERT: J 813 ARG cc_start: 0.8509 (ptm160) cc_final: 0.8118 (ptm160) REVERT: J 814 LEU cc_start: 0.8983 (mt) cc_final: 0.8732 (mt) REVERT: J 820 LYS cc_start: 0.8201 (pttm) cc_final: 0.7989 (pttm) REVERT: J 822 LEU cc_start: 0.6479 (mp) cc_final: 0.6213 (mp) REVERT: J 826 LEU cc_start: 0.7986 (tp) cc_final: 0.7187 (tp) REVERT: J 829 LEU cc_start: 0.8293 (tp) cc_final: 0.8020 (tp) REVERT: J 834 CYS cc_start: 0.7914 (m) cc_final: 0.7637 (m) REVERT: J 841 CYS cc_start: 0.8558 (m) cc_final: 0.8351 (m) REVERT: J 842 GLN cc_start: 0.8306 (pm20) cc_final: 0.8091 (pm20) REVERT: J 858 TYR cc_start: 0.7146 (m-80) cc_final: 0.6050 (m-80) REVERT: J 874 GLU cc_start: 0.7794 (pp20) cc_final: 0.7354 (pp20) REVERT: J 884 GLN cc_start: 0.7767 (mm-40) cc_final: 0.7245 (mm-40) REVERT: J 907 THR cc_start: 0.7550 (p) cc_final: 0.7348 (p) REVERT: J 935 HIS cc_start: 0.8018 (t-90) cc_final: 0.7614 (t70) REVERT: J 942 MET cc_start: 0.3254 (mtt) cc_final: 0.3010 (mtt) REVERT: J 955 CYS cc_start: 0.8794 (m) cc_final: 0.8410 (m) REVERT: J 961 ILE cc_start: 0.4583 (OUTLIER) cc_final: 0.4343 (tt) REVERT: J 970 LYS cc_start: 0.7854 (pttp) cc_final: 0.7310 (pttp) REVERT: J 975 ASN cc_start: 0.8208 (m-40) cc_final: 0.8003 (m-40) REVERT: J 1002 LEU cc_start: 0.8107 (mm) cc_final: 0.7310 (mp) REVERT: J 1010 GLU cc_start: 0.7935 (pm20) cc_final: 0.7448 (pm20) REVERT: J 1012 LYS cc_start: 0.8637 (mmtt) cc_final: 0.8147 (mmtm) REVERT: J 1016 GLU cc_start: 0.8857 (pt0) cc_final: 0.8562 (pt0) REVERT: J 1022 LYS cc_start: 0.7754 (mppt) cc_final: 0.7222 (mppt) REVERT: K 141 ARG cc_start: 0.8169 (ptp-170) cc_final: 0.7833 (ptp-170) REVERT: K 228 LYS cc_start: 0.7970 (pptt) cc_final: 0.7752 (pptt) REVERT: K 413 ILE cc_start: 0.8554 (tt) cc_final: 0.8336 (tp) REVERT: K 524 PHE cc_start: 0.6612 (t80) cc_final: 0.6366 (t80) REVERT: K 562 ASN cc_start: 0.7410 (t0) cc_final: 0.7178 (t0) REVERT: K 572 ILE cc_start: 0.8577 (pt) cc_final: 0.8370 (pt) REVERT: K 650 LYS cc_start: 0.8166 (tttt) cc_final: 0.7448 (tttt) REVERT: K 652 GLU cc_start: 0.6510 (mp0) cc_final: 0.6157 (mp0) REVERT: K 731 PHE cc_start: 0.7738 (m-10) cc_final: 0.7303 (m-10) REVERT: K 774 LEU cc_start: 0.7994 (mt) cc_final: 0.7674 (mt) REVERT: K 783 CYS cc_start: 0.7644 (p) cc_final: 0.7300 (p) REVERT: K 784 CYS cc_start: 0.8223 (m) cc_final: 0.7379 (m) REVERT: K 787 ILE cc_start: 0.8742 (pt) cc_final: 0.8476 (mt) REVERT: K 803 SER cc_start: 0.8232 (m) cc_final: 0.7500 (m) REVERT: K 810 PHE cc_start: 0.6605 (t80) cc_final: 0.6252 (t80) REVERT: K 814 LEU cc_start: 0.8834 (mt) cc_final: 0.8617 (mt) REVERT: K 826 LEU cc_start: 0.7720 (tp) cc_final: 0.6243 (tp) REVERT: K 831 LEU cc_start: 0.8509 (mp) cc_final: 0.8214 (mp) REVERT: K 834 CYS cc_start: 0.7879 (m) cc_final: 0.7635 (m) REVERT: K 854 LEU cc_start: 0.8117 (tp) cc_final: 0.7869 (tp) REVERT: K 882 ASN cc_start: 0.8041 (m-40) cc_final: 0.7741 (m-40) REVERT: K 884 GLN cc_start: 0.7774 (mm-40) cc_final: 0.7347 (mm-40) REVERT: K 901 LEU cc_start: 0.8054 (mt) cc_final: 0.7830 (mt) REVERT: K 935 HIS cc_start: 0.8189 (t-90) cc_final: 0.7795 (t70) REVERT: K 942 MET cc_start: 0.3592 (mtp) cc_final: 0.2850 (mtp) REVERT: K 970 LYS cc_start: 0.7143 (pttp) cc_final: 0.6176 (pttp) REVERT: K 999 SER cc_start: 0.5830 (t) cc_final: 0.5201 (t) REVERT: K 1000 LEU cc_start: 0.7881 (tp) cc_final: 0.7525 (tp) REVERT: K 1010 GLU cc_start: 0.7268 (pm20) cc_final: 0.6655 (pm20) REVERT: K 1012 LYS cc_start: 0.8575 (mmtt) cc_final: 0.7650 (mttt) REVERT: L 334 LYS cc_start: 0.8602 (pttm) cc_final: 0.7813 (tppt) REVERT: L 376 GLU cc_start: 0.7944 (mm-30) cc_final: 0.7674 (mm-30) REVERT: L 524 PHE cc_start: 0.6581 (t80) cc_final: 0.6213 (t80) REVERT: L 632 LEU cc_start: 0.8737 (mt) cc_final: 0.8453 (mt) REVERT: L 650 LYS cc_start: 0.8082 (tttt) cc_final: 0.7396 (tttt) REVERT: L 652 GLU cc_start: 0.6564 (mp0) cc_final: 0.6196 (mp0) REVERT: L 731 PHE cc_start: 0.7699 (m-10) cc_final: 0.7367 (m-10) REVERT: L 744 ASP cc_start: 0.8347 (t0) cc_final: 0.7999 (t0) REVERT: L 783 CYS cc_start: 0.7982 (p) cc_final: 0.7754 (p) REVERT: L 784 CYS cc_start: 0.8386 (m) cc_final: 0.8073 (m) REVERT: L 810 PHE cc_start: 0.6961 (t80) cc_final: 0.6411 (t80) REVERT: L 813 ARG cc_start: 0.8585 (mtp85) cc_final: 0.7998 (mtp180) REVERT: L 826 LEU cc_start: 0.7826 (tp) cc_final: 0.6417 (tp) REVERT: L 828 LYS cc_start: 0.8577 (mmtt) cc_final: 0.8232 (mttt) REVERT: L 831 LEU cc_start: 0.8503 (mp) cc_final: 0.8155 (mp) REVERT: L 834 CYS cc_start: 0.7970 (m) cc_final: 0.7627 (m) REVERT: L 854 LEU cc_start: 0.8268 (tp) cc_final: 0.7685 (tp) REVERT: L 874 GLU cc_start: 0.7878 (pp20) cc_final: 0.7338 (tm-30) REVERT: L 882 ASN cc_start: 0.7739 (t0) cc_final: 0.7058 (t0) REVERT: L 884 GLN cc_start: 0.8132 (mm110) cc_final: 0.7660 (mm-40) REVERT: L 901 LEU cc_start: 0.8136 (mt) cc_final: 0.7883 (mt) REVERT: L 935 HIS cc_start: 0.7912 (t70) cc_final: 0.7498 (t70) REVERT: L 1022 LYS cc_start: 0.7945 (ttmt) cc_final: 0.7528 (ttmt) outliers start: 4 outliers final: 1 residues processed: 2526 average time/residue: 0.6935 time to fit residues: 3012.3399 Evaluate side-chains 2342 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2340 time to evaluate : 6.328 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 772 optimal weight: 0.7980 chunk 526 optimal weight: 2.9990 chunk 13 optimal weight: 1.9990 chunk 690 optimal weight: 2.9990 chunk 382 optimal weight: 4.9990 chunk 791 optimal weight: 4.9990 chunk 641 optimal weight: 6.9990 chunk 1 optimal weight: 3.9990 chunk 473 optimal weight: 1.9990 chunk 832 optimal weight: 7.9990 chunk 234 optimal weight: 4.9990 overall best weight: 2.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 355 GLN ** A 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 562 ASN ** A 910 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 957 ASN B 355 GLN ** B 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 957 ASN ** B 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 827 GLN ** C 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 795 GLN ** D 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 913 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 355 GLN E 827 GLN ** E 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 957 ASN ** E 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1001 GLN F 355 GLN ** F 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 965 ASN F 975 ASN G 355 GLN ** G 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 355 GLN ** H 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 957 ASN ** H 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 355 GLN ** I 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 654 ASN I 909 GLN I 947 ASN ** I 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 355 GLN ** J 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 355 GLN ** K 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 139 HIS L 355 GLN ** L 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L1001 GLN Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5388 moved from start: 0.2753 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 78324 Z= 0.273 Angle : 0.804 9.946 105672 Z= 0.416 Chirality : 0.046 0.305 12144 Planarity : 0.005 0.082 13284 Dihedral : 6.320 54.582 10284 Min Nonbonded Distance : 2.460 Molprobity Statistics. All-atom Clashscore : 23.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.54 % Favored : 87.46 % Rotamer: Outliers : 0.01 % Allowed : 2.89 % Favored : 97.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.67 (0.08), residues: 9528 helix: -0.35 (0.08), residues: 4212 sheet: -3.35 (0.13), residues: 1236 loop : -2.78 (0.09), residues: 4080 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP D 239 HIS 0.009 0.001 HIS D 647 PHE 0.028 0.001 PHE A 524 TYR 0.030 0.002 TYR G 563 ARG 0.052 0.001 ARG G 141 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2492 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2491 time to evaluate : 6.652 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 419 LYS cc_start: 0.7277 (mmpt) cc_final: 0.6848 (mmmt) REVERT: A 484 ASP cc_start: 0.8152 (p0) cc_final: 0.7944 (p0) REVERT: A 645 MET cc_start: 0.7318 (mmp) cc_final: 0.6912 (mmp) REVERT: A 677 LEU cc_start: 0.8526 (tp) cc_final: 0.8279 (tp) REVERT: A 679 LEU cc_start: 0.8192 (mt) cc_final: 0.7786 (mt) REVERT: A 731 PHE cc_start: 0.7837 (m-10) cc_final: 0.7498 (m-10) REVERT: A 772 LEU cc_start: 0.8587 (tt) cc_final: 0.8308 (tt) REVERT: A 781 HIS cc_start: 0.6768 (t70) cc_final: 0.5601 (t70) REVERT: A 784 CYS cc_start: 0.8442 (m) cc_final: 0.7694 (m) REVERT: A 796 LYS cc_start: 0.8687 (tptt) cc_final: 0.8445 (tppp) REVERT: A 799 GLU cc_start: 0.7222 (pp20) cc_final: 0.6885 (pp20) REVERT: A 810 PHE cc_start: 0.7022 (t80) cc_final: 0.6486 (t80) REVERT: A 813 ARG cc_start: 0.8671 (mtm180) cc_final: 0.8342 (mtm180) REVERT: A 814 LEU cc_start: 0.8864 (mt) cc_final: 0.8627 (mt) REVERT: A 831 LEU cc_start: 0.8557 (mp) cc_final: 0.8295 (mp) REVERT: A 834 CYS cc_start: 0.8067 (m) cc_final: 0.7761 (m) REVERT: A 844 LEU cc_start: 0.9087 (mp) cc_final: 0.8847 (mm) REVERT: A 854 LEU cc_start: 0.8269 (tp) cc_final: 0.7731 (tp) REVERT: A 874 GLU cc_start: 0.7942 (pp20) cc_final: 0.7672 (pp20) REVERT: A 875 LYS cc_start: 0.7767 (mttp) cc_final: 0.7362 (mttm) REVERT: A 884 GLN cc_start: 0.7610 (mm-40) cc_final: 0.7088 (mm-40) REVERT: A 941 GLN cc_start: 0.7757 (mm110) cc_final: 0.7467 (mm-40) REVERT: A 942 MET cc_start: 0.3307 (mtt) cc_final: 0.3103 (mtt) REVERT: A 943 LEU cc_start: 0.8556 (tp) cc_final: 0.8169 (tp) REVERT: A 970 LYS cc_start: 0.7505 (pttp) cc_final: 0.7211 (pttp) REVERT: A 971 LEU cc_start: 0.8388 (tp) cc_final: 0.6842 (tp) REVERT: A 1016 GLU cc_start: 0.8649 (pt0) cc_final: 0.8303 (pt0) REVERT: A 1022 LYS cc_start: 0.7786 (mppt) cc_final: 0.7360 (mppt) REVERT: B 228 LYS cc_start: 0.7689 (pptt) cc_final: 0.7440 (pptt) REVERT: B 381 TYR cc_start: 0.7719 (t80) cc_final: 0.7136 (t80) REVERT: B 650 LYS cc_start: 0.7999 (tttt) cc_final: 0.7436 (tttt) REVERT: B 652 GLU cc_start: 0.6344 (mp0) cc_final: 0.5678 (mp0) REVERT: B 659 MET cc_start: 0.7850 (tpt) cc_final: 0.7225 (tpt) REVERT: B 669 LYS cc_start: 0.8569 (ptpt) cc_final: 0.8245 (ptpp) REVERT: B 677 LEU cc_start: 0.8661 (tp) cc_final: 0.8280 (pp) REVERT: B 679 LEU cc_start: 0.8334 (mt) cc_final: 0.8098 (mt) REVERT: B 731 PHE cc_start: 0.7529 (m-10) cc_final: 0.7313 (m-10) REVERT: B 768 ASN cc_start: 0.6328 (m-40) cc_final: 0.5930 (m110) REVERT: B 783 CYS cc_start: 0.7895 (p) cc_final: 0.7619 (p) REVERT: B 784 CYS cc_start: 0.8271 (m) cc_final: 0.7497 (m) REVERT: B 787 ILE cc_start: 0.8768 (pt) cc_final: 0.8423 (mm) REVERT: B 795 GLN cc_start: 0.8171 (mp10) cc_final: 0.7967 (mp10) REVERT: B 799 GLU cc_start: 0.7013 (pp20) cc_final: 0.6433 (pp20) REVERT: B 810 PHE cc_start: 0.6872 (t80) cc_final: 0.6395 (t80) REVERT: B 820 LYS cc_start: 0.8407 (pttm) cc_final: 0.8050 (pttm) REVERT: B 828 LYS cc_start: 0.8529 (mmtt) cc_final: 0.7885 (mmtt) REVERT: B 834 CYS cc_start: 0.7874 (m) cc_final: 0.7538 (m) REVERT: B 858 TYR cc_start: 0.6894 (m-80) cc_final: 0.6414 (m-80) REVERT: B 874 GLU cc_start: 0.7822 (pp20) cc_final: 0.7322 (tm-30) REVERT: B 884 GLN cc_start: 0.8007 (mm-40) cc_final: 0.7774 (mm-40) REVERT: B 886 LEU cc_start: 0.9099 (tp) cc_final: 0.8890 (tp) REVERT: B 901 LEU cc_start: 0.8118 (mt) cc_final: 0.7883 (mt) REVERT: B 916 LEU cc_start: 0.8074 (mm) cc_final: 0.7807 (mm) REVERT: B 935 HIS cc_start: 0.8156 (t-90) cc_final: 0.7810 (t70) REVERT: B 941 GLN cc_start: 0.7814 (mm-40) cc_final: 0.7188 (mm-40) REVERT: B 942 MET cc_start: 0.3333 (mtt) cc_final: 0.2629 (mtt) REVERT: B 970 LYS cc_start: 0.7632 (pttp) cc_final: 0.7157 (pttp) REVERT: B 983 VAL cc_start: 0.8548 (m) cc_final: 0.8090 (p) REVERT: B 999 SER cc_start: 0.5823 (t) cc_final: 0.5493 (t) REVERT: B 1022 LYS cc_start: 0.7944 (mppt) cc_final: 0.7574 (mmmt) REVERT: C 228 LYS cc_start: 0.7708 (pptt) cc_final: 0.7496 (pptt) REVERT: C 376 GLU cc_start: 0.7739 (mm-30) cc_final: 0.7255 (mm-30) REVERT: C 524 PHE cc_start: 0.6280 (t80) cc_final: 0.5759 (t80) REVERT: C 563 TYR cc_start: 0.5920 (t80) cc_final: 0.5610 (t80) REVERT: C 645 MET cc_start: 0.6909 (mmp) cc_final: 0.6703 (mmt) REVERT: C 650 LYS cc_start: 0.8225 (tttt) cc_final: 0.8000 (tttt) REVERT: C 659 MET cc_start: 0.7469 (tpt) cc_final: 0.7003 (tpt) REVERT: C 675 LYS cc_start: 0.8055 (tttp) cc_final: 0.7715 (tttp) REVERT: C 731 PHE cc_start: 0.7699 (m-10) cc_final: 0.7203 (m-10) REVERT: C 772 LEU cc_start: 0.8687 (tp) cc_final: 0.8466 (tp) REVERT: C 784 CYS cc_start: 0.8300 (m) cc_final: 0.7940 (m) REVERT: C 788 SER cc_start: 0.9102 (p) cc_final: 0.8814 (p) REVERT: C 799 GLU cc_start: 0.7349 (pp20) cc_final: 0.6821 (pp20) REVERT: C 810 PHE cc_start: 0.6657 (t80) cc_final: 0.6428 (t80) REVERT: C 813 ARG cc_start: 0.8595 (mtp85) cc_final: 0.8293 (mtm180) REVERT: C 826 LEU cc_start: 0.7160 (tp) cc_final: 0.6536 (tp) REVERT: C 828 LYS cc_start: 0.8322 (mttm) cc_final: 0.8019 (mttm) REVERT: C 831 LEU cc_start: 0.8361 (mp) cc_final: 0.7957 (mp) REVERT: C 834 CYS cc_start: 0.7607 (m) cc_final: 0.7342 (m) REVERT: C 848 LEU cc_start: 0.8321 (tp) cc_final: 0.8104 (tp) REVERT: C 858 TYR cc_start: 0.6860 (m-80) cc_final: 0.6410 (m-80) REVERT: C 874 GLU cc_start: 0.7882 (pp20) cc_final: 0.7514 (pp20) REVERT: C 875 LYS cc_start: 0.7750 (mttp) cc_final: 0.7169 (mttm) REVERT: C 883 LEU cc_start: 0.8461 (tp) cc_final: 0.8165 (tp) REVERT: C 884 GLN cc_start: 0.7942 (mm110) cc_final: 0.7659 (mm110) REVERT: C 885 LYS cc_start: 0.7955 (mttp) cc_final: 0.7693 (mttp) REVERT: C 905 LEU cc_start: 0.8408 (tp) cc_final: 0.8082 (tp) REVERT: C 935 HIS cc_start: 0.7991 (t-90) cc_final: 0.7707 (t-90) REVERT: C 941 GLN cc_start: 0.7442 (mm-40) cc_final: 0.6947 (mm-40) REVERT: C 969 ARG cc_start: 0.7569 (mmp80) cc_final: 0.6891 (mmp80) REVERT: C 971 LEU cc_start: 0.8305 (tp) cc_final: 0.6899 (tp) REVERT: C 1012 LYS cc_start: 0.8414 (mmtt) cc_final: 0.7931 (mmtt) REVERT: D 137 ARG cc_start: 0.8122 (mtm110) cc_final: 0.7139 (mtm110) REVERT: D 228 LYS cc_start: 0.7748 (pptt) cc_final: 0.7505 (pptt) REVERT: D 258 ARG cc_start: 0.6898 (tpt90) cc_final: 0.6697 (tpt90) REVERT: D 484 ASP cc_start: 0.8072 (p0) cc_final: 0.7843 (p0) REVERT: D 524 PHE cc_start: 0.6449 (t80) cc_final: 0.6075 (t80) REVERT: D 607 LEU cc_start: 0.8133 (tp) cc_final: 0.7886 (tp) REVERT: D 611 GLU cc_start: 0.7664 (mp0) cc_final: 0.7381 (mp0) REVERT: D 645 MET cc_start: 0.7088 (mmp) cc_final: 0.6870 (mmp) REVERT: D 650 LYS cc_start: 0.8298 (tttt) cc_final: 0.7858 (tttt) REVERT: D 651 ILE cc_start: 0.8366 (mm) cc_final: 0.7963 (mm) REVERT: D 652 GLU cc_start: 0.6487 (mp0) cc_final: 0.5975 (mp0) REVERT: D 659 MET cc_start: 0.7984 (ttt) cc_final: 0.7679 (ttt) REVERT: D 661 HIS cc_start: 0.7632 (m-70) cc_final: 0.7282 (m-70) REVERT: D 731 PHE cc_start: 0.7609 (m-10) cc_final: 0.7340 (m-10) REVERT: D 743 LEU cc_start: 0.7898 (tt) cc_final: 0.7648 (tt) REVERT: D 744 ASP cc_start: 0.8185 (t0) cc_final: 0.7904 (t0) REVERT: D 784 CYS cc_start: 0.8393 (m) cc_final: 0.8006 (m) REVERT: D 799 GLU cc_start: 0.7166 (pp20) cc_final: 0.6940 (pp20) REVERT: D 813 ARG cc_start: 0.8606 (mtm180) cc_final: 0.8256 (mtp180) REVERT: D 826 LEU cc_start: 0.7300 (tp) cc_final: 0.7061 (tp) REVERT: D 828 LYS cc_start: 0.8532 (mmtt) cc_final: 0.7609 (mmtt) REVERT: D 831 LEU cc_start: 0.8502 (mp) cc_final: 0.8268 (mp) REVERT: D 834 CYS cc_start: 0.7871 (m) cc_final: 0.7493 (m) REVERT: D 858 TYR cc_start: 0.7164 (m-80) cc_final: 0.6946 (m-80) REVERT: D 874 GLU cc_start: 0.7835 (pp20) cc_final: 0.7596 (tp30) REVERT: D 884 GLN cc_start: 0.7875 (mm-40) cc_final: 0.7431 (mm110) REVERT: D 901 LEU cc_start: 0.8074 (mt) cc_final: 0.7842 (mt) REVERT: D 929 LEU cc_start: 0.8595 (mt) cc_final: 0.8378 (mt) REVERT: D 935 HIS cc_start: 0.8214 (t-90) cc_final: 0.7740 (t70) REVERT: D 937 ASP cc_start: 0.6313 (t0) cc_final: 0.5389 (t0) REVERT: D 939 LYS cc_start: 0.8219 (mppt) cc_final: 0.7556 (mppt) REVERT: D 941 GLN cc_start: 0.7918 (mm-40) cc_final: 0.7500 (mm-40) REVERT: D 942 MET cc_start: 0.3296 (mtt) cc_final: 0.1782 (mtp) REVERT: D 970 LYS cc_start: 0.7449 (pttp) cc_final: 0.6533 (pttp) REVERT: D 1012 LYS cc_start: 0.8704 (mmtt) cc_final: 0.8406 (mmtm) REVERT: D 1016 GLU cc_start: 0.8678 (pt0) cc_final: 0.8455 (pt0) REVERT: D 1031 ILE cc_start: 0.3326 (mp) cc_final: 0.2551 (mp) REVERT: E 294 LEU cc_start: 0.6876 (tp) cc_final: 0.6632 (tp) REVERT: E 334 LYS cc_start: 0.8714 (pptt) cc_final: 0.8111 (mtmt) REVERT: E 339 LYS cc_start: 0.5913 (tmtt) cc_final: 0.5686 (tptp) REVERT: E 484 ASP cc_start: 0.7804 (p0) cc_final: 0.7522 (p0) REVERT: E 524 PHE cc_start: 0.6616 (t80) cc_final: 0.6043 (t80) REVERT: E 645 MET cc_start: 0.7126 (mmp) cc_final: 0.6792 (mmp) REVERT: E 652 GLU cc_start: 0.6317 (mp0) cc_final: 0.6083 (mp0) REVERT: E 659 MET cc_start: 0.7924 (tpt) cc_final: 0.7273 (tpt) REVERT: E 675 LYS cc_start: 0.7873 (mmtm) cc_final: 0.7672 (mmtm) REVERT: E 731 PHE cc_start: 0.7697 (m-10) cc_final: 0.7323 (m-10) REVERT: E 774 LEU cc_start: 0.8127 (mt) cc_final: 0.7715 (mt) REVERT: E 783 CYS cc_start: 0.7734 (p) cc_final: 0.7318 (p) REVERT: E 784 CYS cc_start: 0.8273 (m) cc_final: 0.7702 (m) REVERT: E 803 SER cc_start: 0.7925 (m) cc_final: 0.7489 (m) REVERT: E 810 PHE cc_start: 0.6418 (t80) cc_final: 0.6163 (t80) REVERT: E 814 LEU cc_start: 0.8753 (mt) cc_final: 0.8440 (mt) REVERT: E 815 LEU cc_start: 0.8828 (tp) cc_final: 0.8448 (mt) REVERT: E 820 LYS cc_start: 0.8257 (pttm) cc_final: 0.7979 (pttm) REVERT: E 828 LYS cc_start: 0.8340 (mmtt) cc_final: 0.7900 (mttt) REVERT: E 831 LEU cc_start: 0.8402 (mp) cc_final: 0.8158 (mp) REVERT: E 834 CYS cc_start: 0.7905 (m) cc_final: 0.7478 (m) REVERT: E 854 LEU cc_start: 0.8485 (tp) cc_final: 0.7550 (tp) REVERT: E 874 GLU cc_start: 0.7844 (pp20) cc_final: 0.7529 (pp20) REVERT: E 875 LYS cc_start: 0.7871 (mttp) cc_final: 0.7387 (mttm) REVERT: E 878 ASP cc_start: 0.5577 (p0) cc_final: 0.5103 (p0) REVERT: E 884 GLN cc_start: 0.7743 (mm-40) cc_final: 0.7265 (mm110) REVERT: E 935 HIS cc_start: 0.8331 (t-90) cc_final: 0.8019 (t70) REVERT: E 1000 LEU cc_start: 0.7474 (tp) cc_final: 0.6832 (tp) REVERT: E 1016 GLU cc_start: 0.8643 (pt0) cc_final: 0.8337 (pt0) REVERT: E 1022 LYS cc_start: 0.7977 (mppt) cc_final: 0.7729 (mppt) REVERT: F 236 MET cc_start: 0.7016 (tpt) cc_final: 0.6696 (tpp) REVERT: F 530 TYR cc_start: 0.8148 (m-80) cc_final: 0.7847 (m-80) REVERT: F 572 ILE cc_start: 0.8511 (pt) cc_final: 0.8149 (pt) REVERT: F 613 LYS cc_start: 0.7590 (mmmt) cc_final: 0.7360 (mmmt) REVERT: F 645 MET cc_start: 0.7157 (mmp) cc_final: 0.6635 (mmp) REVERT: F 650 LYS cc_start: 0.8253 (tttt) cc_final: 0.7776 (tttt) REVERT: F 652 GLU cc_start: 0.5950 (mp0) cc_final: 0.5547 (mp0) REVERT: F 658 ARG cc_start: 0.7374 (mmp80) cc_final: 0.7171 (mmp80) REVERT: F 664 SER cc_start: 0.8789 (p) cc_final: 0.8513 (p) REVERT: F 669 LYS cc_start: 0.8364 (ptpt) cc_final: 0.8104 (ptpt) REVERT: F 731 PHE cc_start: 0.7867 (m-10) cc_final: 0.7574 (m-10) REVERT: F 774 LEU cc_start: 0.8226 (mt) cc_final: 0.7905 (mt) REVERT: F 784 CYS cc_start: 0.8043 (m) cc_final: 0.7721 (m) REVERT: F 796 LYS cc_start: 0.8217 (tppp) cc_final: 0.8004 (mmmm) REVERT: F 799 GLU cc_start: 0.7257 (pp20) cc_final: 0.6998 (pp20) REVERT: F 803 SER cc_start: 0.8003 (m) cc_final: 0.7510 (m) REVERT: F 810 PHE cc_start: 0.6608 (t80) cc_final: 0.6370 (t80) REVERT: F 831 LEU cc_start: 0.8616 (mp) cc_final: 0.8332 (mp) REVERT: F 852 HIS cc_start: 0.8578 (m90) cc_final: 0.8283 (m90) REVERT: F 854 LEU cc_start: 0.8181 (tp) cc_final: 0.7503 (tp) REVERT: F 858 TYR cc_start: 0.7083 (m-80) cc_final: 0.6166 (m-80) REVERT: F 871 VAL cc_start: 0.6277 (t) cc_final: 0.6014 (t) REVERT: F 874 GLU cc_start: 0.7709 (pp20) cc_final: 0.7387 (pp20) REVERT: F 882 ASN cc_start: 0.7781 (t0) cc_final: 0.7058 (t0) REVERT: F 884 GLN cc_start: 0.7773 (mm-40) cc_final: 0.7563 (mm110) REVERT: F 901 LEU cc_start: 0.7935 (mt) cc_final: 0.7716 (mt) REVERT: F 912 THR cc_start: 0.7323 (t) cc_final: 0.6983 (t) REVERT: F 915 TYR cc_start: 0.7097 (m-10) cc_final: 0.6838 (m-10) REVERT: F 935 HIS cc_start: 0.8064 (t-90) cc_final: 0.7711 (t70) REVERT: F 939 LYS cc_start: 0.8172 (mppt) cc_final: 0.7324 (mmtm) REVERT: F 942 MET cc_start: 0.3253 (mtt) cc_final: 0.2507 (mtt) REVERT: F 969 ARG cc_start: 0.7854 (mmp-170) cc_final: 0.7649 (mmp-170) REVERT: F 970 LYS cc_start: 0.7827 (pptt) cc_final: 0.5434 (pptt) REVERT: F 999 SER cc_start: 0.5654 (t) cc_final: 0.5374 (t) REVERT: F 1000 LEU cc_start: 0.7723 (tp) cc_final: 0.7235 (tp) REVERT: F 1002 LEU cc_start: 0.7754 (mm) cc_final: 0.6935 (mp) REVERT: F 1016 GLU cc_start: 0.8723 (pt0) cc_final: 0.8462 (pt0) REVERT: F 1022 LYS cc_start: 0.7828 (mppt) cc_final: 0.7496 (mppt) REVERT: G 484 ASP cc_start: 0.8258 (p0) cc_final: 0.8026 (p0) REVERT: G 645 MET cc_start: 0.7213 (mmp) cc_final: 0.6761 (mmp) REVERT: G 650 LYS cc_start: 0.8220 (tttt) cc_final: 0.7932 (tttt) REVERT: G 652 GLU cc_start: 0.6451 (mp0) cc_final: 0.6088 (mp0) REVERT: G 659 MET cc_start: 0.8019 (ttt) cc_final: 0.7569 (ttt) REVERT: G 675 LYS cc_start: 0.7971 (tppp) cc_final: 0.7624 (tppp) REVERT: G 679 LEU cc_start: 0.8173 (mt) cc_final: 0.7894 (mt) REVERT: G 731 PHE cc_start: 0.7734 (m-10) cc_final: 0.7414 (m-10) REVERT: G 781 HIS cc_start: 0.6744 (t70) cc_final: 0.5081 (t70) REVERT: G 784 CYS cc_start: 0.7979 (m) cc_final: 0.7201 (m) REVERT: G 810 PHE cc_start: 0.6944 (t80) cc_final: 0.6426 (t80) REVERT: G 814 LEU cc_start: 0.8896 (mt) cc_final: 0.8574 (mt) REVERT: G 815 LEU cc_start: 0.8835 (tp) cc_final: 0.8472 (mt) REVERT: G 826 LEU cc_start: 0.7832 (tp) cc_final: 0.7014 (tp) REVERT: G 846 LEU cc_start: 0.7871 (mt) cc_final: 0.7667 (mt) REVERT: G 848 LEU cc_start: 0.8456 (tp) cc_final: 0.8207 (tp) REVERT: G 874 GLU cc_start: 0.7957 (pp20) cc_final: 0.7463 (tp30) REVERT: G 875 LYS cc_start: 0.7965 (mttp) cc_final: 0.7546 (mttm) REVERT: G 884 GLN cc_start: 0.8067 (mm110) cc_final: 0.7764 (mm-40) REVERT: G 941 GLN cc_start: 0.7908 (mm-40) cc_final: 0.7604 (mm-40) REVERT: G 955 CYS cc_start: 0.8656 (m) cc_final: 0.8318 (p) REVERT: G 970 LYS cc_start: 0.7640 (pttp) cc_final: 0.6466 (pttp) REVERT: G 1002 LEU cc_start: 0.8281 (mm) cc_final: 0.7222 (mp) REVERT: G 1010 GLU cc_start: 0.8035 (tm-30) cc_final: 0.7372 (tm-30) REVERT: G 1012 LYS cc_start: 0.8634 (mmtt) cc_final: 0.7744 (mttt) REVERT: G 1016 GLU cc_start: 0.8633 (pt0) cc_final: 0.8254 (pt0) REVERT: G 1022 LYS cc_start: 0.7951 (mppt) cc_final: 0.7634 (mppt) REVERT: H 228 LYS cc_start: 0.7800 (pptt) cc_final: 0.7467 (pptt) REVERT: H 419 LYS cc_start: 0.6823 (mmpt) cc_final: 0.6135 (mmmt) REVERT: H 524 PHE cc_start: 0.6425 (t80) cc_final: 0.5965 (t80) REVERT: H 658 ARG cc_start: 0.7571 (mmp80) cc_final: 0.7324 (mmp80) REVERT: H 679 LEU cc_start: 0.8366 (mt) cc_final: 0.8137 (mt) REVERT: H 731 PHE cc_start: 0.7721 (m-10) cc_final: 0.7355 (m-10) REVERT: H 784 CYS cc_start: 0.8381 (m) cc_final: 0.7980 (m) REVERT: H 796 LYS cc_start: 0.8540 (tppp) cc_final: 0.8294 (mmmm) REVERT: H 799 GLU cc_start: 0.7286 (pp20) cc_final: 0.6701 (pp20) REVERT: H 810 PHE cc_start: 0.6898 (t80) cc_final: 0.6163 (t80) REVERT: H 814 LEU cc_start: 0.8699 (mt) cc_final: 0.8319 (mt) REVERT: H 828 LYS cc_start: 0.8473 (mmtt) cc_final: 0.7770 (mmtt) REVERT: H 834 CYS cc_start: 0.7723 (m) cc_final: 0.7389 (m) REVERT: H 852 HIS cc_start: 0.8834 (m90) cc_final: 0.8557 (m90) REVERT: H 858 TYR cc_start: 0.6953 (m-80) cc_final: 0.6671 (m-80) REVERT: H 874 GLU cc_start: 0.7749 (pp20) cc_final: 0.7347 (pp20) REVERT: H 875 LYS cc_start: 0.7847 (mttp) cc_final: 0.7380 (mttp) REVERT: H 882 ASN cc_start: 0.7843 (t0) cc_final: 0.7020 (t0) REVERT: H 884 GLN cc_start: 0.7956 (mm110) cc_final: 0.7746 (mm110) REVERT: H 901 LEU cc_start: 0.7912 (mt) cc_final: 0.7676 (mt) REVERT: H 909 GLN cc_start: 0.8321 (mm-40) cc_final: 0.7846 (mm-40) REVERT: H 939 LYS cc_start: 0.8167 (mppt) cc_final: 0.6985 (mmtm) REVERT: H 941 GLN cc_start: 0.7893 (mm-40) cc_final: 0.7691 (mm-40) REVERT: H 956 TRP cc_start: 0.7463 (t60) cc_final: 0.7182 (t60) REVERT: H 968 LEU cc_start: 0.8758 (pp) cc_final: 0.8500 (pp) REVERT: H 969 ARG cc_start: 0.7667 (mmp80) cc_final: 0.7100 (mmp80) REVERT: H 970 LYS cc_start: 0.7490 (pptt) cc_final: 0.7037 (pptt) REVERT: H 983 VAL cc_start: 0.8530 (m) cc_final: 0.7924 (m) REVERT: H 998 GLN cc_start: 0.6986 (mp10) cc_final: 0.6467 (mp10) REVERT: H 1002 LEU cc_start: 0.8120 (mm) cc_final: 0.7517 (mm) REVERT: I 202 GLU cc_start: 0.7582 (pm20) cc_final: 0.7355 (pm20) REVERT: I 256 HIS cc_start: 0.6735 (t-90) cc_final: 0.6439 (t-90) REVERT: I 611 GLU cc_start: 0.7421 (tp30) cc_final: 0.6575 (tp30) REVERT: I 658 ARG cc_start: 0.7525 (mmp80) cc_final: 0.7180 (mmp80) REVERT: I 659 MET cc_start: 0.7836 (tpt) cc_final: 0.7184 (tpt) REVERT: I 664 SER cc_start: 0.8637 (p) cc_final: 0.8372 (p) REVERT: I 669 LYS cc_start: 0.8584 (ptpt) cc_final: 0.8157 (ptpt) REVERT: I 677 LEU cc_start: 0.8621 (tp) cc_final: 0.8409 (tp) REVERT: I 731 PHE cc_start: 0.7692 (m-10) cc_final: 0.7403 (m-10) REVERT: I 772 LEU cc_start: 0.8607 (tp) cc_final: 0.8206 (tp) REVERT: I 784 CYS cc_start: 0.7836 (m) cc_final: 0.7491 (m) REVERT: I 786 ASP cc_start: 0.8430 (m-30) cc_final: 0.7702 (m-30) REVERT: I 796 LYS cc_start: 0.7082 (mmmm) cc_final: 0.5685 (mmmm) REVERT: I 799 GLU cc_start: 0.6959 (pp20) cc_final: 0.6496 (pp20) REVERT: I 810 PHE cc_start: 0.7047 (t80) cc_final: 0.6172 (t80) REVERT: I 813 ARG cc_start: 0.8490 (mtp180) cc_final: 0.8245 (mtp180) REVERT: I 814 LEU cc_start: 0.8839 (mt) cc_final: 0.8593 (mt) REVERT: I 828 LYS cc_start: 0.8362 (mmtt) cc_final: 0.7565 (mmtt) REVERT: I 831 LEU cc_start: 0.8572 (mp) cc_final: 0.8331 (mp) REVERT: I 834 CYS cc_start: 0.7670 (m) cc_final: 0.7404 (m) REVERT: I 844 LEU cc_start: 0.8998 (mp) cc_final: 0.8770 (mm) REVERT: I 852 HIS cc_start: 0.8460 (m90) cc_final: 0.8206 (m90) REVERT: I 858 TYR cc_start: 0.7031 (m-80) cc_final: 0.6677 (m-80) REVERT: I 874 GLU cc_start: 0.7651 (pp20) cc_final: 0.7315 (pp20) REVERT: I 875 LYS cc_start: 0.7981 (mttp) cc_final: 0.7383 (mttp) REVERT: I 882 ASN cc_start: 0.8008 (t0) cc_final: 0.7399 (t0) REVERT: I 915 TYR cc_start: 0.6996 (m-10) cc_final: 0.6727 (m-10) REVERT: I 935 HIS cc_start: 0.8183 (t-90) cc_final: 0.7919 (t70) REVERT: I 971 LEU cc_start: 0.8417 (tp) cc_final: 0.6677 (tp) REVERT: I 983 VAL cc_start: 0.8617 (m) cc_final: 0.8114 (p) REVERT: I 1002 LEU cc_start: 0.7948 (mm) cc_final: 0.7256 (mp) REVERT: I 1022 LYS cc_start: 0.7702 (mppt) cc_final: 0.7216 (mppt) REVERT: J 608 LYS cc_start: 0.8369 (mppt) cc_final: 0.8134 (mmtt) REVERT: J 650 LYS cc_start: 0.8087 (tttp) cc_final: 0.7704 (tttp) REVERT: J 652 GLU cc_start: 0.6286 (mp0) cc_final: 0.5581 (mp0) REVERT: J 659 MET cc_start: 0.7987 (ttt) cc_final: 0.7741 (ttt) REVERT: J 675 LYS cc_start: 0.7873 (tptt) cc_final: 0.7646 (tptt) REVERT: J 731 PHE cc_start: 0.7911 (m-10) cc_final: 0.7529 (m-10) REVERT: J 744 ASP cc_start: 0.8502 (t0) cc_final: 0.8229 (t0) REVERT: J 758 LEU cc_start: 0.8297 (tp) cc_final: 0.8043 (tp) REVERT: J 774 LEU cc_start: 0.8051 (mt) cc_final: 0.7739 (mt) REVERT: J 784 CYS cc_start: 0.8331 (m) cc_final: 0.7896 (m) REVERT: J 796 LYS cc_start: 0.8795 (tptt) cc_final: 0.8117 (tppp) REVERT: J 810 PHE cc_start: 0.6825 (t80) cc_final: 0.6061 (t80) REVERT: J 813 ARG cc_start: 0.8472 (ptm160) cc_final: 0.8149 (ptm160) REVERT: J 814 LEU cc_start: 0.8924 (mt) cc_final: 0.8661 (mt) REVERT: J 820 LYS cc_start: 0.8170 (pttm) cc_final: 0.7952 (pttm) REVERT: J 822 LEU cc_start: 0.6405 (mp) cc_final: 0.6047 (mp) REVERT: J 826 LEU cc_start: 0.8032 (tp) cc_final: 0.6752 (tp) REVERT: J 829 LEU cc_start: 0.8203 (tp) cc_final: 0.7997 (tp) REVERT: J 830 TRP cc_start: 0.6868 (m-10) cc_final: 0.6341 (m-10) REVERT: J 842 GLN cc_start: 0.8277 (pm20) cc_final: 0.8059 (pm20) REVERT: J 858 TYR cc_start: 0.7000 (m-80) cc_final: 0.5817 (m-80) REVERT: J 874 GLU cc_start: 0.7767 (pp20) cc_final: 0.7415 (pp20) REVERT: J 884 GLN cc_start: 0.7771 (mm-40) cc_final: 0.7285 (mm-40) REVERT: J 886 LEU cc_start: 0.8925 (tp) cc_final: 0.8543 (tp) REVERT: J 914 LEU cc_start: 0.8783 (tp) cc_final: 0.8559 (tp) REVERT: J 929 LEU cc_start: 0.8726 (mt) cc_final: 0.8493 (mt) REVERT: J 935 HIS cc_start: 0.8067 (t-90) cc_final: 0.7642 (t70) REVERT: J 941 GLN cc_start: 0.7440 (mm-40) cc_final: 0.7113 (mm-40) REVERT: J 942 MET cc_start: 0.3297 (mtt) cc_final: 0.3002 (mtt) REVERT: J 946 ASP cc_start: 0.7255 (t0) cc_final: 0.6986 (t0) REVERT: J 955 CYS cc_start: 0.8818 (m) cc_final: 0.8422 (m) REVERT: J 970 LYS cc_start: 0.7909 (pttp) cc_final: 0.7161 (pttp) REVERT: J 975 ASN cc_start: 0.8181 (m-40) cc_final: 0.7809 (m-40) REVERT: J 1002 LEU cc_start: 0.7835 (mm) cc_final: 0.7233 (mp) REVERT: J 1012 LYS cc_start: 0.8691 (mmtt) cc_final: 0.8462 (mttt) REVERT: J 1016 GLU cc_start: 0.8773 (pt0) cc_final: 0.8495 (pt0) REVERT: J 1022 LYS cc_start: 0.7729 (mppt) cc_final: 0.7250 (mppt) REVERT: K 377 TYR cc_start: 0.6448 (t80) cc_final: 0.6234 (t80) REVERT: K 524 PHE cc_start: 0.6657 (t80) cc_final: 0.6109 (t80) REVERT: K 562 ASN cc_start: 0.7446 (t0) cc_final: 0.7053 (t0) REVERT: K 572 ILE cc_start: 0.8504 (pt) cc_final: 0.8301 (pt) REVERT: K 645 MET cc_start: 0.7148 (mmt) cc_final: 0.6811 (mmt) REVERT: K 650 LYS cc_start: 0.8208 (tttt) cc_final: 0.7641 (tttt) REVERT: K 652 GLU cc_start: 0.6494 (mp0) cc_final: 0.6158 (mp0) REVERT: K 660 ASP cc_start: 0.7924 (m-30) cc_final: 0.7700 (m-30) REVERT: K 731 PHE cc_start: 0.7761 (m-10) cc_final: 0.7344 (m-10) REVERT: K 774 LEU cc_start: 0.8065 (mt) cc_final: 0.7762 (mt) REVERT: K 783 CYS cc_start: 0.7588 (p) cc_final: 0.7268 (p) REVERT: K 784 CYS cc_start: 0.8186 (m) cc_final: 0.7438 (m) REVERT: K 787 ILE cc_start: 0.8741 (pt) cc_final: 0.8471 (mt) REVERT: K 803 SER cc_start: 0.8297 (m) cc_final: 0.7822 (m) REVERT: K 810 PHE cc_start: 0.6639 (t80) cc_final: 0.6144 (t80) REVERT: K 814 LEU cc_start: 0.8851 (mt) cc_final: 0.8595 (mt) REVERT: K 826 LEU cc_start: 0.7709 (tp) cc_final: 0.6269 (tp) REVERT: K 831 LEU cc_start: 0.8484 (mp) cc_final: 0.8188 (mp) REVERT: K 834 CYS cc_start: 0.7834 (m) cc_final: 0.7496 (m) REVERT: K 844 LEU cc_start: 0.9066 (mt) cc_final: 0.8864 (mm) REVERT: K 848 LEU cc_start: 0.8436 (tp) cc_final: 0.8226 (tp) REVERT: K 854 LEU cc_start: 0.8171 (tp) cc_final: 0.7288 (tp) REVERT: K 882 ASN cc_start: 0.8010 (m-40) cc_final: 0.7665 (m-40) REVERT: K 884 GLN cc_start: 0.7762 (mm-40) cc_final: 0.7290 (mm-40) REVERT: K 901 LEU cc_start: 0.8050 (mt) cc_final: 0.7796 (mt) REVERT: K 935 HIS cc_start: 0.8208 (t-90) cc_final: 0.7823 (t70) REVERT: K 942 MET cc_start: 0.3535 (mtp) cc_final: 0.3310 (mtp) REVERT: K 970 LYS cc_start: 0.7273 (pttp) cc_final: 0.6604 (pttp) REVERT: K 973 LEU cc_start: 0.8004 (mm) cc_final: 0.7391 (mm) REVERT: K 999 SER cc_start: 0.5863 (t) cc_final: 0.5149 (t) REVERT: L 228 LYS cc_start: 0.7920 (pptt) cc_final: 0.7698 (pptt) REVERT: L 234 LYS cc_start: 0.7862 (mttt) cc_final: 0.7470 (mttp) REVERT: L 376 GLU cc_start: 0.7863 (mm-30) cc_final: 0.7599 (mm-30) REVERT: L 513 PHE cc_start: 0.6934 (m-10) cc_final: 0.6705 (m-10) REVERT: L 524 PHE cc_start: 0.6523 (t80) cc_final: 0.6151 (t80) REVERT: L 632 LEU cc_start: 0.8720 (mt) cc_final: 0.8432 (mt) REVERT: L 645 MET cc_start: 0.7339 (mmp) cc_final: 0.7129 (mmp) REVERT: L 650 LYS cc_start: 0.8122 (tttt) cc_final: 0.7378 (tttt) REVERT: L 652 GLU cc_start: 0.6511 (mp0) cc_final: 0.6253 (mp0) REVERT: L 731 PHE cc_start: 0.7658 (m-10) cc_final: 0.7380 (m-10) REVERT: L 744 ASP cc_start: 0.8306 (t0) cc_final: 0.7912 (t0) REVERT: L 771 ARG cc_start: 0.7813 (ptp90) cc_final: 0.7581 (ptp-110) REVERT: L 774 LEU cc_start: 0.7922 (mt) cc_final: 0.7715 (mt) REVERT: L 783 CYS cc_start: 0.7893 (p) cc_final: 0.7663 (p) REVERT: L 784 CYS cc_start: 0.8358 (m) cc_final: 0.7959 (m) REVERT: L 810 PHE cc_start: 0.6896 (t80) cc_final: 0.6396 (t80) REVERT: L 813 ARG cc_start: 0.8632 (mtp85) cc_final: 0.7984 (mtp180) REVERT: L 826 LEU cc_start: 0.7666 (tp) cc_final: 0.6800 (tp) REVERT: L 828 LYS cc_start: 0.8499 (mmtt) cc_final: 0.8203 (mttt) REVERT: L 831 LEU cc_start: 0.8492 (mp) cc_final: 0.8190 (mp) REVERT: L 834 CYS cc_start: 0.7964 (m) cc_final: 0.7606 (m) REVERT: L 854 LEU cc_start: 0.8084 (tp) cc_final: 0.7796 (tp) REVERT: L 874 GLU cc_start: 0.7912 (pp20) cc_final: 0.7362 (tm-30) REVERT: L 882 ASN cc_start: 0.7671 (t0) cc_final: 0.6926 (t0) REVERT: L 884 GLN cc_start: 0.8132 (mm110) cc_final: 0.7713 (mm110) REVERT: L 901 LEU cc_start: 0.8125 (mt) cc_final: 0.7829 (mt) REVERT: L 935 HIS cc_start: 0.7926 (t70) cc_final: 0.7493 (t70) outliers start: 1 outliers final: 0 residues processed: 2491 average time/residue: 0.6994 time to fit residues: 2994.0456 Evaluate side-chains 2332 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2332 time to evaluate : 6.380 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 312 optimal weight: 0.4980 chunk 835 optimal weight: 7.9990 chunk 183 optimal weight: 6.9990 chunk 544 optimal weight: 3.9990 chunk 229 optimal weight: 0.7980 chunk 928 optimal weight: 2.9990 chunk 771 optimal weight: 4.9990 chunk 430 optimal weight: 1.9990 chunk 77 optimal weight: 6.9990 chunk 307 optimal weight: 0.9990 chunk 487 optimal weight: 0.3980 overall best weight: 0.9384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 910 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 957 ASN ** A 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 654 ASN ** B 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1001 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 355 GLN ** C 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 748 ASN D 795 GLN ** D 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 913 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 748 ASN ** F 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 975 ASN ** F 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 935 HIS ** G 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 748 ASN ** H 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 935 HIS H 957 ASN ** H 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H1001 GLN ** I 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 654 ASN ** I 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 890 ASN ** I 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 957 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 748 ASN ** J 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 890 ASN J 909 GLN J 957 ASN ** J 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J1001 GLN ** K 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 748 ASN K 957 ASN ** K 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 139 HIS L 661 HIS ** L 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5282 moved from start: 0.2954 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 78324 Z= 0.214 Angle : 0.779 13.526 105672 Z= 0.394 Chirality : 0.045 0.288 12144 Planarity : 0.005 0.081 13284 Dihedral : 6.137 51.082 10284 Min Nonbonded Distance : 2.420 Molprobity Statistics. All-atom Clashscore : 19.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.34 % Favored : 88.66 % Rotamer: Outliers : 0.07 % Allowed : 2.91 % Favored : 97.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.51 (0.08), residues: 9528 helix: -0.19 (0.08), residues: 4212 sheet: -3.24 (0.13), residues: 1284 loop : -2.72 (0.09), residues: 4032 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.049 0.002 TRP G 239 HIS 0.008 0.001 HIS C 256 PHE 0.033 0.001 PHE A 524 TYR 0.026 0.001 TYR F 136 ARG 0.009 0.001 ARG L 138 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2524 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 2518 time to evaluate : 6.426 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 252 LEU cc_start: 0.7267 (mt) cc_final: 0.6903 (mt) REVERT: A 419 LYS cc_start: 0.7211 (mmpt) cc_final: 0.6571 (mmmt) REVERT: A 484 ASP cc_start: 0.8158 (p0) cc_final: 0.7936 (p0) REVERT: A 570 TYR cc_start: 0.5828 (m-10) cc_final: 0.5550 (m-10) REVERT: A 608 LYS cc_start: 0.8330 (tttt) cc_final: 0.8030 (tttt) REVERT: A 645 MET cc_start: 0.7155 (mmp) cc_final: 0.6767 (mmp) REVERT: A 659 MET cc_start: 0.7775 (ttt) cc_final: 0.7301 (ttt) REVERT: A 679 LEU cc_start: 0.8167 (mt) cc_final: 0.7859 (mt) REVERT: A 731 PHE cc_start: 0.7742 (m-10) cc_final: 0.7352 (m-10) REVERT: A 772 LEU cc_start: 0.8577 (tt) cc_final: 0.8334 (tt) REVERT: A 774 LEU cc_start: 0.8085 (mt) cc_final: 0.7843 (mt) REVERT: A 781 HIS cc_start: 0.6493 (t70) cc_final: 0.5669 (t70) REVERT: A 784 CYS cc_start: 0.8396 (m) cc_final: 0.7618 (m) REVERT: A 796 LYS cc_start: 0.8628 (tptt) cc_final: 0.8131 (mmmm) REVERT: A 799 GLU cc_start: 0.7272 (pp20) cc_final: 0.6823 (pp20) REVERT: A 810 PHE cc_start: 0.6781 (t80) cc_final: 0.6200 (t80) REVERT: A 814 LEU cc_start: 0.8821 (mt) cc_final: 0.8550 (mt) REVERT: A 817 VAL cc_start: 0.8519 (p) cc_final: 0.8260 (m) REVERT: A 831 LEU cc_start: 0.8608 (mp) cc_final: 0.8323 (mp) REVERT: A 834 CYS cc_start: 0.8072 (m) cc_final: 0.7720 (m) REVERT: A 844 LEU cc_start: 0.9076 (mp) cc_final: 0.8860 (mm) REVERT: A 854 LEU cc_start: 0.8232 (tp) cc_final: 0.7629 (tp) REVERT: A 874 GLU cc_start: 0.7807 (pp20) cc_final: 0.7557 (pp20) REVERT: A 875 LYS cc_start: 0.7676 (mttp) cc_final: 0.7254 (mttm) REVERT: A 884 GLN cc_start: 0.7504 (mm-40) cc_final: 0.7119 (mm-40) REVERT: A 943 LEU cc_start: 0.8444 (tp) cc_final: 0.8002 (tp) REVERT: A 970 LYS cc_start: 0.7537 (pttp) cc_final: 0.6455 (pttp) REVERT: A 971 LEU cc_start: 0.8256 (tp) cc_final: 0.6659 (tp) REVERT: A 984 VAL cc_start: 0.6423 (t) cc_final: 0.6207 (t) REVERT: A 1010 GLU cc_start: 0.7727 (pm20) cc_final: 0.7501 (pm20) REVERT: A 1016 GLU cc_start: 0.8505 (pt0) cc_final: 0.8148 (pt0) REVERT: A 1022 LYS cc_start: 0.7775 (mppt) cc_final: 0.7324 (mppt) REVERT: B 632 LEU cc_start: 0.8708 (mm) cc_final: 0.8498 (mm) REVERT: B 651 ILE cc_start: 0.8044 (mm) cc_final: 0.7413 (mm) REVERT: B 652 GLU cc_start: 0.6252 (mp0) cc_final: 0.5125 (mp0) REVERT: B 659 MET cc_start: 0.7758 (tpt) cc_final: 0.7066 (tpt) REVERT: B 669 LYS cc_start: 0.8456 (ptpt) cc_final: 0.8104 (ptpp) REVERT: B 784 CYS cc_start: 0.8073 (m) cc_final: 0.7791 (m) REVERT: B 799 GLU cc_start: 0.7081 (pp20) cc_final: 0.6450 (pp20) REVERT: B 810 PHE cc_start: 0.6565 (t80) cc_final: 0.6053 (t80) REVERT: B 820 LYS cc_start: 0.8212 (pttm) cc_final: 0.7868 (pttm) REVERT: B 828 LYS cc_start: 0.8443 (mmtt) cc_final: 0.7823 (mmtt) REVERT: B 834 CYS cc_start: 0.8129 (m) cc_final: 0.7674 (m) REVERT: B 858 TYR cc_start: 0.6777 (m-80) cc_final: 0.6354 (m-80) REVERT: B 874 GLU cc_start: 0.7725 (pp20) cc_final: 0.7390 (tp30) REVERT: B 882 ASN cc_start: 0.7882 (t0) cc_final: 0.6815 (t0) REVERT: B 886 LEU cc_start: 0.9045 (tp) cc_final: 0.8806 (tp) REVERT: B 901 LEU cc_start: 0.8046 (mt) cc_final: 0.7819 (mt) REVERT: B 935 HIS cc_start: 0.8108 (t-90) cc_final: 0.7736 (t70) REVERT: B 939 LYS cc_start: 0.8259 (mppt) cc_final: 0.7986 (mppt) REVERT: B 941 GLN cc_start: 0.7799 (mm-40) cc_final: 0.7214 (mm-40) REVERT: B 942 MET cc_start: 0.3230 (mtt) cc_final: 0.2930 (mtt) REVERT: B 970 LYS cc_start: 0.7663 (pttp) cc_final: 0.7321 (pttp) REVERT: B 971 LEU cc_start: 0.8130 (tp) cc_final: 0.6778 (tp) REVERT: B 983 VAL cc_start: 0.8568 (m) cc_final: 0.8063 (p) REVERT: B 1002 LEU cc_start: 0.8085 (mm) cc_final: 0.7335 (mm) REVERT: B 1012 LYS cc_start: 0.8608 (mmtt) cc_final: 0.8209 (mmtt) REVERT: B 1022 LYS cc_start: 0.7904 (mppt) cc_final: 0.7534 (mmmt) REVERT: C 228 LYS cc_start: 0.7618 (pptt) cc_final: 0.7394 (pptt) REVERT: C 247 ASP cc_start: 0.4073 (m-30) cc_final: 0.2453 (m-30) REVERT: C 362 ARG cc_start: 0.5466 (ptt180) cc_final: 0.4595 (mtm180) REVERT: C 376 GLU cc_start: 0.7735 (mm-30) cc_final: 0.7210 (mm-30) REVERT: C 524 PHE cc_start: 0.6132 (t80) cc_final: 0.5638 (t80) REVERT: C 563 TYR cc_start: 0.5869 (t80) cc_final: 0.5393 (t80) REVERT: C 632 LEU cc_start: 0.8611 (mm) cc_final: 0.8405 (mm) REVERT: C 650 LYS cc_start: 0.8105 (tttt) cc_final: 0.7851 (tttt) REVERT: C 659 MET cc_start: 0.7410 (tpt) cc_final: 0.6801 (tpt) REVERT: C 675 LYS cc_start: 0.7897 (tttp) cc_final: 0.7574 (tttp) REVERT: C 731 PHE cc_start: 0.7560 (m-10) cc_final: 0.7085 (m-10) REVERT: C 772 LEU cc_start: 0.8626 (tp) cc_final: 0.8400 (tp) REVERT: C 784 CYS cc_start: 0.8142 (m) cc_final: 0.7918 (m) REVERT: C 799 GLU cc_start: 0.7305 (pp20) cc_final: 0.6894 (pp20) REVERT: C 813 ARG cc_start: 0.8567 (mtp85) cc_final: 0.8131 (mtm180) REVERT: C 828 LYS cc_start: 0.8139 (mttm) cc_final: 0.7821 (mttm) REVERT: C 834 CYS cc_start: 0.7608 (m) cc_final: 0.7390 (m) REVERT: C 854 LEU cc_start: 0.8514 (tp) cc_final: 0.7566 (tp) REVERT: C 855 THR cc_start: 0.7022 (t) cc_final: 0.5935 (t) REVERT: C 858 TYR cc_start: 0.6754 (m-80) cc_final: 0.6420 (m-80) REVERT: C 874 GLU cc_start: 0.7654 (pp20) cc_final: 0.7356 (pp20) REVERT: C 883 LEU cc_start: 0.8440 (tp) cc_final: 0.8153 (tp) REVERT: C 884 GLN cc_start: 0.7904 (mm110) cc_final: 0.7678 (mm110) REVERT: C 885 LYS cc_start: 0.7952 (mttp) cc_final: 0.7674 (mttp) REVERT: C 905 LEU cc_start: 0.8398 (tp) cc_final: 0.8110 (tp) REVERT: C 935 HIS cc_start: 0.7994 (t-90) cc_final: 0.7705 (t-90) REVERT: C 941 GLN cc_start: 0.7369 (mm-40) cc_final: 0.6826 (mm-40) REVERT: C 969 ARG cc_start: 0.7563 (mmp80) cc_final: 0.6721 (mmp80) REVERT: C 971 LEU cc_start: 0.8370 (tp) cc_final: 0.7030 (tp) REVERT: C 1002 LEU cc_start: 0.8106 (mm) cc_final: 0.7272 (mm) REVERT: C 1010 GLU cc_start: 0.7254 (pm20) cc_final: 0.6960 (pm20) REVERT: D 205 PHE cc_start: 0.6873 (t80) cc_final: 0.6603 (t80) REVERT: D 484 ASP cc_start: 0.8079 (p0) cc_final: 0.7843 (p0) REVERT: D 524 PHE cc_start: 0.6328 (t80) cc_final: 0.5806 (t80) REVERT: D 530 TYR cc_start: 0.7724 (m-80) cc_final: 0.6813 (m-80) REVERT: D 645 MET cc_start: 0.6869 (mmp) cc_final: 0.6581 (mmp) REVERT: D 650 LYS cc_start: 0.8254 (tttt) cc_final: 0.7596 (tttt) REVERT: D 651 ILE cc_start: 0.8332 (mm) cc_final: 0.8124 (mm) REVERT: D 652 GLU cc_start: 0.6409 (mp0) cc_final: 0.5584 (mp0) REVERT: D 659 MET cc_start: 0.7954 (ttt) cc_final: 0.7597 (ttt) REVERT: D 661 HIS cc_start: 0.7449 (m-70) cc_final: 0.7140 (m-70) REVERT: D 731 PHE cc_start: 0.7511 (m-10) cc_final: 0.7254 (m-10) REVERT: D 743 LEU cc_start: 0.7711 (tt) cc_final: 0.7497 (tt) REVERT: D 783 CYS cc_start: 0.7689 (p) cc_final: 0.7455 (p) REVERT: D 784 CYS cc_start: 0.8211 (m) cc_final: 0.7803 (m) REVERT: D 796 LYS cc_start: 0.8122 (mmmm) cc_final: 0.6172 (tttm) REVERT: D 826 LEU cc_start: 0.7264 (tp) cc_final: 0.6964 (tp) REVERT: D 834 CYS cc_start: 0.7832 (m) cc_final: 0.7505 (m) REVERT: D 858 TYR cc_start: 0.7001 (m-80) cc_final: 0.6747 (m-80) REVERT: D 875 LYS cc_start: 0.7744 (mttp) cc_final: 0.7476 (mttp) REVERT: D 929 LEU cc_start: 0.8552 (mt) cc_final: 0.8310 (mt) REVERT: D 935 HIS cc_start: 0.8134 (t-90) cc_final: 0.7660 (t70) REVERT: D 937 ASP cc_start: 0.6255 (t0) cc_final: 0.5305 (t0) REVERT: D 939 LYS cc_start: 0.8194 (mppt) cc_final: 0.7534 (mppt) REVERT: D 941 GLN cc_start: 0.7799 (mm-40) cc_final: 0.7494 (mm-40) REVERT: D 983 VAL cc_start: 0.8610 (m) cc_final: 0.8051 (m) REVERT: E 339 LYS cc_start: 0.5961 (tmtt) cc_final: 0.5603 (tptp) REVERT: E 484 ASP cc_start: 0.7803 (p0) cc_final: 0.7526 (p0) REVERT: E 524 PHE cc_start: 0.6432 (t80) cc_final: 0.5847 (t80) REVERT: E 645 MET cc_start: 0.7002 (mmp) cc_final: 0.6582 (mmp) REVERT: E 659 MET cc_start: 0.7637 (tpt) cc_final: 0.7084 (tpt) REVERT: E 669 LYS cc_start: 0.8478 (ptpt) cc_final: 0.8151 (ptpt) REVERT: E 731 PHE cc_start: 0.7595 (m-10) cc_final: 0.7296 (m-10) REVERT: E 742 GLU cc_start: 0.6121 (mm-30) cc_final: 0.5176 (mp0) REVERT: E 744 ASP cc_start: 0.8199 (t0) cc_final: 0.7903 (t0) REVERT: E 774 LEU cc_start: 0.8045 (mt) cc_final: 0.7589 (mt) REVERT: E 783 CYS cc_start: 0.7632 (p) cc_final: 0.7424 (p) REVERT: E 784 CYS cc_start: 0.8145 (m) cc_final: 0.7613 (m) REVERT: E 810 PHE cc_start: 0.6067 (t80) cc_final: 0.5750 (t80) REVERT: E 813 ARG cc_start: 0.8446 (mtp180) cc_final: 0.8065 (mtp180) REVERT: E 814 LEU cc_start: 0.8682 (mt) cc_final: 0.8416 (mt) REVERT: E 815 LEU cc_start: 0.8770 (tp) cc_final: 0.8403 (mt) REVERT: E 820 LYS cc_start: 0.8129 (pttm) cc_final: 0.7801 (pttm) REVERT: E 826 LEU cc_start: 0.7797 (tp) cc_final: 0.6725 (tp) REVERT: E 828 LYS cc_start: 0.8338 (mmtt) cc_final: 0.7972 (mttt) REVERT: E 831 LEU cc_start: 0.8432 (mp) cc_final: 0.8171 (mp) REVERT: E 834 CYS cc_start: 0.7969 (m) cc_final: 0.7507 (m) REVERT: E 854 LEU cc_start: 0.8312 (tp) cc_final: 0.7664 (tp) REVERT: E 874 GLU cc_start: 0.7742 (pp20) cc_final: 0.7431 (pp20) REVERT: E 875 LYS cc_start: 0.7655 (mttp) cc_final: 0.7217 (mttm) REVERT: E 884 GLN cc_start: 0.7735 (mm-40) cc_final: 0.7064 (mm110) REVERT: E 901 LEU cc_start: 0.7796 (mt) cc_final: 0.7540 (mt) REVERT: E 935 HIS cc_start: 0.8277 (t-90) cc_final: 0.7966 (t70) REVERT: E 1000 LEU cc_start: 0.7810 (tp) cc_final: 0.7167 (tp) REVERT: E 1016 GLU cc_start: 0.8555 (pt0) cc_final: 0.8239 (pt0) REVERT: E 1022 LYS cc_start: 0.7893 (mppt) cc_final: 0.7672 (mppt) REVERT: F 236 MET cc_start: 0.7042 (tpt) cc_final: 0.6808 (tpp) REVERT: F 339 LYS cc_start: 0.6354 (tptp) cc_final: 0.5720 (tptp) REVERT: F 572 ILE cc_start: 0.8393 (pt) cc_final: 0.8135 (pt) REVERT: F 627 GLU cc_start: 0.7561 (pm20) cc_final: 0.7245 (pm20) REVERT: F 645 MET cc_start: 0.7006 (mmp) cc_final: 0.6483 (mmp) REVERT: F 650 LYS cc_start: 0.8218 (tttt) cc_final: 0.7753 (tttt) REVERT: F 659 MET cc_start: 0.8040 (ttt) cc_final: 0.7770 (ttt) REVERT: F 664 SER cc_start: 0.8731 (p) cc_final: 0.8492 (p) REVERT: F 669 LYS cc_start: 0.8251 (ptpt) cc_final: 0.8040 (ptpt) REVERT: F 731 PHE cc_start: 0.7761 (m-10) cc_final: 0.7414 (m-10) REVERT: F 744 ASP cc_start: 0.8296 (t0) cc_final: 0.8086 (t0) REVERT: F 758 LEU cc_start: 0.8143 (tp) cc_final: 0.7910 (tp) REVERT: F 774 LEU cc_start: 0.8164 (mt) cc_final: 0.7707 (mt) REVERT: F 784 CYS cc_start: 0.7882 (m) cc_final: 0.7412 (m) REVERT: F 803 SER cc_start: 0.7805 (m) cc_final: 0.6807 (m) REVERT: F 810 PHE cc_start: 0.6362 (t80) cc_final: 0.6110 (t80) REVERT: F 826 LEU cc_start: 0.8173 (tp) cc_final: 0.6983 (tp) REVERT: F 829 LEU cc_start: 0.8301 (tp) cc_final: 0.8092 (tp) REVERT: F 852 HIS cc_start: 0.8551 (m90) cc_final: 0.8278 (m90) REVERT: F 854 LEU cc_start: 0.8422 (tp) cc_final: 0.8106 (tp) REVERT: F 858 TYR cc_start: 0.6844 (m-80) cc_final: 0.6567 (m-80) REVERT: F 875 LYS cc_start: 0.7835 (mttp) cc_final: 0.7191 (mttm) REVERT: F 882 ASN cc_start: 0.7736 (t0) cc_final: 0.7084 (t0) REVERT: F 884 GLN cc_start: 0.7663 (mm-40) cc_final: 0.7348 (mm110) REVERT: F 901 LEU cc_start: 0.7957 (mt) cc_final: 0.7731 (mt) REVERT: F 915 TYR cc_start: 0.7071 (m-10) cc_final: 0.6773 (m-10) REVERT: F 935 HIS cc_start: 0.8083 (t-90) cc_final: 0.7763 (t-90) REVERT: F 969 ARG cc_start: 0.7777 (mmp-170) cc_final: 0.7559 (mmp-170) REVERT: F 970 LYS cc_start: 0.7809 (pptt) cc_final: 0.5998 (pptt) REVERT: F 1002 LEU cc_start: 0.7738 (mm) cc_final: 0.7062 (mp) REVERT: F 1012 LYS cc_start: 0.8753 (mmtt) cc_final: 0.8259 (mttm) REVERT: F 1016 GLU cc_start: 0.8643 (pt0) cc_final: 0.8268 (pt0) REVERT: F 1018 LEU cc_start: 0.8849 (mt) cc_final: 0.8579 (pp) REVERT: F 1022 LYS cc_start: 0.7742 (mppt) cc_final: 0.7422 (mppt) REVERT: G 484 ASP cc_start: 0.8289 (p0) cc_final: 0.8046 (p0) REVERT: G 645 MET cc_start: 0.7110 (mmp) cc_final: 0.6559 (mmp) REVERT: G 650 LYS cc_start: 0.8138 (tttt) cc_final: 0.7793 (tttt) REVERT: G 652 GLU cc_start: 0.6401 (mp0) cc_final: 0.5921 (mp0) REVERT: G 659 MET cc_start: 0.7892 (ttt) cc_final: 0.7390 (ttt) REVERT: G 679 LEU cc_start: 0.8196 (mt) cc_final: 0.7944 (mt) REVERT: G 758 LEU cc_start: 0.8118 (tp) cc_final: 0.7896 (tp) REVERT: G 781 HIS cc_start: 0.6411 (t70) cc_final: 0.5047 (t70) REVERT: G 784 CYS cc_start: 0.7884 (m) cc_final: 0.7143 (m) REVERT: G 796 LYS cc_start: 0.7168 (mmmm) cc_final: 0.6921 (mmmm) REVERT: G 799 GLU cc_start: 0.7206 (pp20) cc_final: 0.6712 (pp20) REVERT: G 810 PHE cc_start: 0.6486 (t80) cc_final: 0.6239 (t80) REVERT: G 814 LEU cc_start: 0.8787 (mt) cc_final: 0.8509 (mt) REVERT: G 826 LEU cc_start: 0.7807 (tp) cc_final: 0.6975 (tp) REVERT: G 846 LEU cc_start: 0.7768 (mt) cc_final: 0.7561 (mt) REVERT: G 848 LEU cc_start: 0.8366 (tp) cc_final: 0.8148 (tp) REVERT: G 858 TYR cc_start: 0.6987 (m-80) cc_final: 0.6759 (m-80) REVERT: G 874 GLU cc_start: 0.7787 (pp20) cc_final: 0.7371 (tp30) REVERT: G 875 LYS cc_start: 0.7798 (mttp) cc_final: 0.7365 (mttp) REVERT: G 884 GLN cc_start: 0.7955 (mm110) cc_final: 0.7605 (mm-40) REVERT: G 915 TYR cc_start: 0.7206 (m-10) cc_final: 0.6950 (m-10) REVERT: G 939 LYS cc_start: 0.8044 (mppt) cc_final: 0.7542 (mppt) REVERT: G 941 GLN cc_start: 0.7878 (mm-40) cc_final: 0.7573 (mm-40) REVERT: G 942 MET cc_start: 0.2598 (mmp) cc_final: 0.2395 (mmp) REVERT: G 970 LYS cc_start: 0.7422 (pttp) cc_final: 0.6264 (pttp) REVERT: G 1002 LEU cc_start: 0.8150 (mm) cc_final: 0.7245 (mp) REVERT: G 1012 LYS cc_start: 0.8633 (mmtt) cc_final: 0.7774 (mmtt) REVERT: G 1016 GLU cc_start: 0.8523 (pt0) cc_final: 0.8157 (pt0) REVERT: G 1022 LYS cc_start: 0.7888 (mppt) cc_final: 0.7586 (mppt) REVERT: H 228 LYS cc_start: 0.7632 (pptt) cc_final: 0.7375 (pptt) REVERT: H 524 PHE cc_start: 0.6287 (t80) cc_final: 0.5902 (t80) REVERT: H 664 SER cc_start: 0.8637 (p) cc_final: 0.8366 (p) REVERT: H 731 PHE cc_start: 0.7619 (m-10) cc_final: 0.7362 (m-10) REVERT: H 774 LEU cc_start: 0.8077 (mt) cc_final: 0.7866 (mt) REVERT: H 784 CYS cc_start: 0.8287 (m) cc_final: 0.7834 (m) REVERT: H 796 LYS cc_start: 0.8489 (tppp) cc_final: 0.7800 (tppp) REVERT: H 799 GLU cc_start: 0.7302 (pp20) cc_final: 0.6771 (pp20) REVERT: H 810 PHE cc_start: 0.6541 (t80) cc_final: 0.5887 (t80) REVERT: H 814 LEU cc_start: 0.8560 (mt) cc_final: 0.8236 (mt) REVERT: H 820 LYS cc_start: 0.8173 (pttm) cc_final: 0.7597 (pttm) REVERT: H 828 LYS cc_start: 0.8425 (mmtt) cc_final: 0.7720 (mmtt) REVERT: H 834 CYS cc_start: 0.7718 (m) cc_final: 0.7353 (m) REVERT: H 852 HIS cc_start: 0.8771 (m90) cc_final: 0.8494 (m90) REVERT: H 874 GLU cc_start: 0.7684 (pp20) cc_final: 0.7363 (pp20) REVERT: H 882 ASN cc_start: 0.7903 (t0) cc_final: 0.7044 (t0) REVERT: H 884 GLN cc_start: 0.7902 (mm110) cc_final: 0.7587 (mm110) REVERT: H 901 LEU cc_start: 0.7868 (mt) cc_final: 0.7657 (mt) REVERT: H 909 GLN cc_start: 0.8304 (mm-40) cc_final: 0.8005 (mm-40) REVERT: H 939 LYS cc_start: 0.8102 (mppt) cc_final: 0.7011 (mmtm) REVERT: H 968 LEU cc_start: 0.8731 (pp) cc_final: 0.8450 (pp) REVERT: H 969 ARG cc_start: 0.7637 (mmp80) cc_final: 0.7027 (mmp80) REVERT: H 970 LYS cc_start: 0.7517 (pptt) cc_final: 0.7183 (pptt) REVERT: H 971 LEU cc_start: 0.8464 (tp) cc_final: 0.7819 (tp) REVERT: H 989 VAL cc_start: 0.8628 (p) cc_final: 0.8385 (t) REVERT: H 998 GLN cc_start: 0.6892 (mp10) cc_final: 0.6438 (mp10) REVERT: H 1000 LEU cc_start: 0.7428 (tp) cc_final: 0.6999 (tp) REVERT: H 1002 LEU cc_start: 0.8130 (mm) cc_final: 0.7308 (mm) REVERT: I 256 HIS cc_start: 0.6610 (t-90) cc_final: 0.6349 (t-90) REVERT: I 293 ILE cc_start: 0.7536 (tp) cc_final: 0.7328 (tp) REVERT: I 413 ILE cc_start: 0.8426 (tt) cc_final: 0.8214 (tp) REVERT: I 484 ASP cc_start: 0.8207 (p0) cc_final: 0.8000 (p0) REVERT: I 530 TYR cc_start: 0.7766 (m-80) cc_final: 0.7191 (m-80) REVERT: I 611 GLU cc_start: 0.7291 (tp30) cc_final: 0.6677 (tp30) REVERT: I 652 GLU cc_start: 0.6026 (mp0) cc_final: 0.5810 (mp0) REVERT: I 658 ARG cc_start: 0.7481 (mmp80) cc_final: 0.6626 (mmp80) REVERT: I 659 MET cc_start: 0.7747 (tpt) cc_final: 0.7019 (tpt) REVERT: I 661 HIS cc_start: 0.7626 (m-70) cc_final: 0.6324 (m-70) REVERT: I 664 SER cc_start: 0.8613 (p) cc_final: 0.8370 (p) REVERT: I 669 LYS cc_start: 0.8472 (ptpt) cc_final: 0.8058 (ptpt) REVERT: I 677 LEU cc_start: 0.8606 (tp) cc_final: 0.8371 (tp) REVERT: I 679 LEU cc_start: 0.8073 (mt) cc_final: 0.7833 (mt) REVERT: I 731 PHE cc_start: 0.7627 (m-10) cc_final: 0.7323 (m-10) REVERT: I 772 LEU cc_start: 0.8474 (tp) cc_final: 0.8121 (tp) REVERT: I 784 CYS cc_start: 0.7686 (m) cc_final: 0.7343 (m) REVERT: I 799 GLU cc_start: 0.6869 (pp20) cc_final: 0.6383 (pp20) REVERT: I 810 PHE cc_start: 0.6861 (t80) cc_final: 0.6048 (t80) REVERT: I 814 LEU cc_start: 0.8720 (mt) cc_final: 0.8437 (mt) REVERT: I 828 LYS cc_start: 0.8293 (mmtt) cc_final: 0.7451 (mmtt) REVERT: I 844 LEU cc_start: 0.9003 (mp) cc_final: 0.8771 (mm) REVERT: I 852 HIS cc_start: 0.8427 (m90) cc_final: 0.8211 (m90) REVERT: I 858 TYR cc_start: 0.6856 (m-80) cc_final: 0.6540 (m-80) REVERT: I 874 GLU cc_start: 0.7490 (pp20) cc_final: 0.7160 (pp20) REVERT: I 875 LYS cc_start: 0.7811 (mttp) cc_final: 0.7250 (mttp) REVERT: I 882 ASN cc_start: 0.8075 (t0) cc_final: 0.7321 (t0) REVERT: I 886 LEU cc_start: 0.9006 (tp) cc_final: 0.8723 (tp) REVERT: I 935 HIS cc_start: 0.8170 (t-90) cc_final: 0.7898 (t70) REVERT: I 939 LYS cc_start: 0.7896 (mppt) cc_final: 0.7021 (mppt) REVERT: I 942 MET cc_start: 0.2859 (mtp) cc_final: 0.2606 (mtp) REVERT: I 971 LEU cc_start: 0.8393 (tp) cc_final: 0.7123 (tp) REVERT: I 983 VAL cc_start: 0.8522 (m) cc_final: 0.8140 (p) REVERT: I 1002 LEU cc_start: 0.7998 (mm) cc_final: 0.7251 (mp) REVERT: I 1012 LYS cc_start: 0.8556 (mmtt) cc_final: 0.7975 (mttt) REVERT: I 1016 GLU cc_start: 0.8339 (pt0) cc_final: 0.8031 (pt0) REVERT: I 1022 LYS cc_start: 0.7614 (mppt) cc_final: 0.7103 (mppt) REVERT: J 613 LYS cc_start: 0.7052 (mmmt) cc_final: 0.6835 (mmmt) REVERT: J 640 PHE cc_start: 0.6495 (t80) cc_final: 0.6251 (t80) REVERT: J 659 MET cc_start: 0.7827 (ttt) cc_final: 0.7587 (ttt) REVERT: J 664 SER cc_start: 0.8727 (p) cc_final: 0.8526 (p) REVERT: J 731 PHE cc_start: 0.7770 (m-10) cc_final: 0.7411 (m-10) REVERT: J 774 LEU cc_start: 0.7994 (mt) cc_final: 0.7628 (mt) REVERT: J 784 CYS cc_start: 0.8302 (m) cc_final: 0.7868 (m) REVERT: J 796 LYS cc_start: 0.8795 (tptt) cc_final: 0.8406 (mmmt) REVERT: J 810 PHE cc_start: 0.6653 (t80) cc_final: 0.6086 (t80) REVERT: J 813 ARG cc_start: 0.8442 (ptm160) cc_final: 0.7951 (ptm160) REVERT: J 814 LEU cc_start: 0.8879 (mt) cc_final: 0.8606 (mt) REVERT: J 826 LEU cc_start: 0.7897 (tp) cc_final: 0.7275 (tp) REVERT: J 841 CYS cc_start: 0.8435 (m) cc_final: 0.8231 (m) REVERT: J 871 VAL cc_start: 0.6191 (t) cc_final: 0.5888 (t) REVERT: J 874 GLU cc_start: 0.7752 (pp20) cc_final: 0.7317 (pp20) REVERT: J 884 GLN cc_start: 0.7649 (mm-40) cc_final: 0.7191 (mm-40) REVERT: J 886 LEU cc_start: 0.8884 (tp) cc_final: 0.8469 (tp) REVERT: J 909 GLN cc_start: 0.8114 (mm-40) cc_final: 0.7816 (mm-40) REVERT: J 929 LEU cc_start: 0.8694 (mt) cc_final: 0.8433 (mt) REVERT: J 935 HIS cc_start: 0.8050 (t-90) cc_final: 0.7644 (t70) REVERT: J 946 ASP cc_start: 0.7130 (t0) cc_final: 0.6888 (t0) REVERT: J 969 ARG cc_start: 0.7355 (mmp80) cc_final: 0.6841 (mmp-170) REVERT: J 971 LEU cc_start: 0.8273 (tp) cc_final: 0.7347 (tp) REVERT: J 975 ASN cc_start: 0.8132 (m-40) cc_final: 0.7778 (m-40) REVERT: J 1002 LEU cc_start: 0.7867 (mm) cc_final: 0.7300 (mp) REVERT: J 1012 LYS cc_start: 0.8661 (mmtt) cc_final: 0.8175 (mmtt) REVERT: J 1016 GLU cc_start: 0.8716 (pt0) cc_final: 0.8375 (pt0) REVERT: J 1022 LYS cc_start: 0.7660 (mppt) cc_final: 0.7192 (mppt) REVERT: K 280 ASN cc_start: 0.6335 (m-40) cc_final: 0.6070 (m-40) REVERT: K 524 PHE cc_start: 0.6550 (t80) cc_final: 0.6013 (t80) REVERT: K 572 ILE cc_start: 0.8385 (pt) cc_final: 0.8183 (pt) REVERT: K 645 MET cc_start: 0.6974 (mmt) cc_final: 0.6718 (mmt) REVERT: K 650 LYS cc_start: 0.8147 (tttt) cc_final: 0.7631 (tttt) REVERT: K 652 GLU cc_start: 0.6404 (mp0) cc_final: 0.6121 (mp0) REVERT: K 731 PHE cc_start: 0.7596 (m-10) cc_final: 0.7179 (m-10) REVERT: K 774 LEU cc_start: 0.8034 (mt) cc_final: 0.7730 (mt) REVERT: K 783 CYS cc_start: 0.7562 (p) cc_final: 0.7167 (p) REVERT: K 784 CYS cc_start: 0.8063 (m) cc_final: 0.7449 (m) REVERT: K 803 SER cc_start: 0.8210 (m) cc_final: 0.7505 (m) REVERT: K 810 PHE cc_start: 0.6506 (t80) cc_final: 0.6002 (t80) REVERT: K 814 LEU cc_start: 0.8794 (mt) cc_final: 0.8489 (mt) REVERT: K 826 LEU cc_start: 0.7599 (tp) cc_final: 0.6091 (tp) REVERT: K 831 LEU cc_start: 0.8510 (mp) cc_final: 0.8244 (mp) REVERT: K 834 CYS cc_start: 0.7921 (m) cc_final: 0.7597 (m) REVERT: K 844 LEU cc_start: 0.9063 (mt) cc_final: 0.8847 (mm) REVERT: K 854 LEU cc_start: 0.8173 (tp) cc_final: 0.7317 (tp) REVERT: K 882 ASN cc_start: 0.7871 (m-40) cc_final: 0.7505 (m-40) REVERT: K 884 GLN cc_start: 0.7669 (mm-40) cc_final: 0.7130 (mm110) REVERT: K 901 LEU cc_start: 0.7971 (mt) cc_final: 0.7731 (mt) REVERT: K 935 HIS cc_start: 0.8187 (t-90) cc_final: 0.7887 (t70) REVERT: K 969 ARG cc_start: 0.8216 (mmp80) cc_final: 0.7940 (mmp80) REVERT: K 999 SER cc_start: 0.5854 (t) cc_final: 0.4955 (t) REVERT: K 1012 LYS cc_start: 0.8710 (mttt) cc_final: 0.8237 (mmtt) REVERT: K 1031 ILE cc_start: 0.2962 (mm) cc_final: 0.2350 (mm) REVERT: L 376 GLU cc_start: 0.7870 (mm-30) cc_final: 0.7580 (mm-30) REVERT: L 524 PHE cc_start: 0.6453 (t80) cc_final: 0.6057 (t80) REVERT: L 632 LEU cc_start: 0.8677 (mt) cc_final: 0.8352 (mt) REVERT: L 650 LYS cc_start: 0.7998 (tttt) cc_final: 0.7445 (tttt) REVERT: L 652 GLU cc_start: 0.6444 (mp0) cc_final: 0.6208 (mp0) REVERT: L 731 PHE cc_start: 0.7553 (m-10) cc_final: 0.7263 (m-10) REVERT: L 744 ASP cc_start: 0.8185 (t0) cc_final: 0.7786 (t0) REVERT: L 810 PHE cc_start: 0.6811 (t80) cc_final: 0.6313 (t80) REVERT: L 813 ARG cc_start: 0.8518 (mtp85) cc_final: 0.7838 (mtp180) REVERT: L 826 LEU cc_start: 0.7594 (tp) cc_final: 0.6590 (tp) REVERT: L 834 CYS cc_start: 0.8015 (m) cc_final: 0.7667 (m) REVERT: L 851 ASN cc_start: 0.5924 (t0) cc_final: 0.5660 (t0) REVERT: L 854 LEU cc_start: 0.8122 (tp) cc_final: 0.7467 (tp) REVERT: L 874 GLU cc_start: 0.7786 (pp20) cc_final: 0.7237 (tm-30) REVERT: L 882 ASN cc_start: 0.7584 (t0) cc_final: 0.6865 (t0) REVERT: L 884 GLN cc_start: 0.8084 (mm110) cc_final: 0.7754 (mm-40) REVERT: L 901 LEU cc_start: 0.8087 (mt) cc_final: 0.7792 (mt) REVERT: L 935 HIS cc_start: 0.7847 (t70) cc_final: 0.7433 (t70) outliers start: 6 outliers final: 0 residues processed: 2519 average time/residue: 0.7002 time to fit residues: 3037.2166 Evaluate side-chains 2338 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2338 time to evaluate : 6.361 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 895 optimal weight: 0.9980 chunk 104 optimal weight: 0.6980 chunk 529 optimal weight: 8.9990 chunk 678 optimal weight: 6.9990 chunk 525 optimal weight: 4.9990 chunk 781 optimal weight: 0.8980 chunk 518 optimal weight: 6.9990 chunk 925 optimal weight: 6.9990 chunk 579 optimal weight: 0.0370 chunk 564 optimal weight: 10.0000 chunk 427 optimal weight: 3.9990 overall best weight: 1.3260 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 748 ASN ** A 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 910 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 913 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 748 ASN B 805 ASN ** B 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 957 ASN ** B 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 310 HIS ** C 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 957 ASN ** C 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 748 ASN D 770 GLN D 795 GLN ** D 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 913 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 957 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 562 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 827 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 748 ASN F 770 GLN ** F 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 957 ASN F 975 ASN ** F 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 654 ASN G 748 ASN ** G 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 935 HIS ** G 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 280 ASN ** H 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 748 ASN ** H 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 957 ASN ** H 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 764 HIS ** I 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 748 ASN J 795 GLN ** J 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 957 ASN ** J 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 748 ASN ** K 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 139 HIS L 355 GLN L 654 ASN L 748 ASN ** L 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5307 moved from start: 0.3162 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 78324 Z= 0.228 Angle : 0.795 12.842 105672 Z= 0.403 Chirality : 0.045 0.287 12144 Planarity : 0.005 0.075 13284 Dihedral : 6.078 49.426 10284 Min Nonbonded Distance : 2.386 Molprobity Statistics. All-atom Clashscore : 21.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.01 % Favored : 87.99 % Rotamer: Outliers : 0.10 % Allowed : 1.72 % Favored : 98.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.48 (0.08), residues: 9528 helix: -0.17 (0.08), residues: 4224 sheet: -3.28 (0.13), residues: 1200 loop : -2.72 (0.09), residues: 4104 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.044 0.002 TRP A 239 HIS 0.011 0.001 HIS C 310 PHE 0.047 0.001 PHE I 249 TYR 0.031 0.001 TYR J 563 ARG 0.013 0.001 ARG C 138 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2503 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 2494 time to evaluate : 6.403 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 419 LYS cc_start: 0.7258 (mmpt) cc_final: 0.6740 (mmmt) REVERT: A 474 TRP cc_start: 0.3954 (t60) cc_final: 0.3452 (t60) REVERT: A 484 ASP cc_start: 0.8177 (p0) cc_final: 0.7949 (p0) REVERT: A 608 LYS cc_start: 0.8353 (tttt) cc_final: 0.8100 (tttt) REVERT: A 630 TYR cc_start: 0.7089 (m-10) cc_final: 0.6673 (m-10) REVERT: A 645 MET cc_start: 0.7203 (mmp) cc_final: 0.6800 (mmp) REVERT: A 650 LYS cc_start: 0.8355 (tttt) cc_final: 0.8130 (tttt) REVERT: A 652 GLU cc_start: 0.6268 (mp0) cc_final: 0.5776 (mp0) REVERT: A 659 MET cc_start: 0.7781 (ttt) cc_final: 0.7483 (ttt) REVERT: A 679 LEU cc_start: 0.8193 (mt) cc_final: 0.7844 (mt) REVERT: A 731 PHE cc_start: 0.7795 (m-10) cc_final: 0.7381 (m-10) REVERT: A 774 LEU cc_start: 0.8158 (mt) cc_final: 0.7932 (mt) REVERT: A 781 HIS cc_start: 0.6260 (t70) cc_final: 0.5205 (t70) REVERT: A 784 CYS cc_start: 0.8385 (m) cc_final: 0.7712 (m) REVERT: A 796 LYS cc_start: 0.8763 (tptt) cc_final: 0.8435 (tppp) REVERT: A 810 PHE cc_start: 0.6881 (t80) cc_final: 0.5930 (t80) REVERT: A 813 ARG cc_start: 0.8487 (mtp180) cc_final: 0.7998 (mtp180) REVERT: A 814 LEU cc_start: 0.8898 (mt) cc_final: 0.8685 (mt) REVERT: A 844 LEU cc_start: 0.9101 (mp) cc_final: 0.8857 (mm) REVERT: A 854 LEU cc_start: 0.8222 (tp) cc_final: 0.7648 (tp) REVERT: A 874 GLU cc_start: 0.7744 (pp20) cc_final: 0.7390 (mm-30) REVERT: A 875 LYS cc_start: 0.7655 (mttp) cc_final: 0.7264 (mttp) REVERT: A 884 GLN cc_start: 0.7441 (mm-40) cc_final: 0.7069 (mm-40) REVERT: A 912 THR cc_start: 0.7399 (t) cc_final: 0.7135 (t) REVERT: A 941 GLN cc_start: 0.7597 (mm110) cc_final: 0.7000 (mm-40) REVERT: A 943 LEU cc_start: 0.8517 (tp) cc_final: 0.8115 (tp) REVERT: A 970 LYS cc_start: 0.7417 (pttp) cc_final: 0.7061 (pttp) REVERT: A 971 LEU cc_start: 0.8353 (tp) cc_final: 0.6779 (tp) REVERT: A 983 VAL cc_start: 0.8383 (m) cc_final: 0.7861 (m) REVERT: A 1010 GLU cc_start: 0.7913 (pm20) cc_final: 0.7639 (pm20) REVERT: A 1016 GLU cc_start: 0.8489 (pt0) cc_final: 0.8179 (pt0) REVERT: A 1022 LYS cc_start: 0.7788 (mppt) cc_final: 0.7371 (mppt) REVERT: B 611 GLU cc_start: 0.7601 (mt-10) cc_final: 0.7386 (mt-10) REVERT: B 650 LYS cc_start: 0.7086 (tptp) cc_final: 0.6549 (tptp) REVERT: B 659 MET cc_start: 0.7844 (tpt) cc_final: 0.7135 (tpt) REVERT: B 669 LYS cc_start: 0.8468 (ptpt) cc_final: 0.8193 (ptpp) REVERT: B 731 PHE cc_start: 0.7485 (m-10) cc_final: 0.7282 (m-10) REVERT: B 784 CYS cc_start: 0.8183 (m) cc_final: 0.7882 (m) REVERT: B 795 GLN cc_start: 0.8139 (mp10) cc_final: 0.7911 (mp10) REVERT: B 799 GLU cc_start: 0.7364 (pp20) cc_final: 0.6779 (pp20) REVERT: B 820 LYS cc_start: 0.8240 (pttm) cc_final: 0.7939 (pttm) REVERT: B 834 CYS cc_start: 0.8130 (m) cc_final: 0.7594 (m) REVERT: B 858 TYR cc_start: 0.6777 (m-80) cc_final: 0.6319 (m-80) REVERT: B 882 ASN cc_start: 0.7781 (t0) cc_final: 0.6969 (t0) REVERT: B 884 GLN cc_start: 0.8009 (mm-40) cc_final: 0.7789 (mm-40) REVERT: B 886 LEU cc_start: 0.9026 (tp) cc_final: 0.8654 (tp) REVERT: B 901 LEU cc_start: 0.8101 (mt) cc_final: 0.7848 (mt) REVERT: B 935 HIS cc_start: 0.8122 (t-90) cc_final: 0.7794 (t70) REVERT: B 939 LYS cc_start: 0.8290 (mppt) cc_final: 0.7943 (mppt) REVERT: B 941 GLN cc_start: 0.7832 (mm-40) cc_final: 0.7214 (mm-40) REVERT: B 942 MET cc_start: 0.3331 (mtt) cc_final: 0.2936 (mtt) REVERT: B 983 VAL cc_start: 0.8611 (m) cc_final: 0.8088 (p) REVERT: B 1010 GLU cc_start: 0.7711 (tm-30) cc_final: 0.7013 (tm-30) REVERT: B 1012 LYS cc_start: 0.8652 (mmtt) cc_final: 0.8320 (mmtt) REVERT: B 1022 LYS cc_start: 0.7883 (mppt) cc_final: 0.7464 (mmmt) REVERT: C 362 ARG cc_start: 0.5394 (ptt180) cc_final: 0.4296 (ptt-90) REVERT: C 376 GLU cc_start: 0.7742 (mm-30) cc_final: 0.7218 (mm-30) REVERT: C 524 PHE cc_start: 0.6088 (t80) cc_final: 0.5564 (t80) REVERT: C 563 TYR cc_start: 0.5693 (t80) cc_final: 0.5143 (t80) REVERT: C 645 MET cc_start: 0.6828 (mmp) cc_final: 0.6507 (mmp) REVERT: C 650 LYS cc_start: 0.8108 (tttt) cc_final: 0.7854 (tttt) REVERT: C 659 MET cc_start: 0.7299 (tpt) cc_final: 0.6912 (tpt) REVERT: C 675 LYS cc_start: 0.7890 (tttp) cc_final: 0.7581 (tttp) REVERT: C 731 PHE cc_start: 0.7552 (m-10) cc_final: 0.7000 (m-10) REVERT: C 758 LEU cc_start: 0.7991 (tp) cc_final: 0.7754 (tp) REVERT: C 760 GLU cc_start: 0.7094 (mp0) cc_final: 0.6460 (mp0) REVERT: C 763 GLN cc_start: 0.8178 (mt0) cc_final: 0.7848 (mt0) REVERT: C 772 LEU cc_start: 0.8638 (tp) cc_final: 0.8388 (tp) REVERT: C 799 GLU cc_start: 0.7348 (pp20) cc_final: 0.6840 (pp20) REVERT: C 813 ARG cc_start: 0.8557 (mtp85) cc_final: 0.8104 (mtm180) REVERT: C 826 LEU cc_start: 0.7238 (tp) cc_final: 0.6315 (tp) REVERT: C 828 LYS cc_start: 0.8149 (mttm) cc_final: 0.7727 (mttm) REVERT: C 834 CYS cc_start: 0.7651 (m) cc_final: 0.7318 (m) REVERT: C 854 LEU cc_start: 0.8544 (tp) cc_final: 0.7603 (tp) REVERT: C 855 THR cc_start: 0.7031 (t) cc_final: 0.5955 (t) REVERT: C 858 TYR cc_start: 0.6741 (m-80) cc_final: 0.6416 (m-80) REVERT: C 874 GLU cc_start: 0.7726 (pp20) cc_final: 0.7410 (pp20) REVERT: C 883 LEU cc_start: 0.8412 (tp) cc_final: 0.8173 (tp) REVERT: C 884 GLN cc_start: 0.7936 (mm110) cc_final: 0.7647 (mm110) REVERT: C 905 LEU cc_start: 0.8418 (tp) cc_final: 0.8152 (tp) REVERT: C 935 HIS cc_start: 0.7994 (t-90) cc_final: 0.7710 (t-90) REVERT: C 941 GLN cc_start: 0.7369 (mm-40) cc_final: 0.7067 (mm-40) REVERT: C 969 ARG cc_start: 0.7552 (mmp80) cc_final: 0.6524 (mpt180) REVERT: C 971 LEU cc_start: 0.8419 (tp) cc_final: 0.6962 (tp) REVERT: C 1002 LEU cc_start: 0.8143 (mm) cc_final: 0.7245 (mm) REVERT: D 228 LYS cc_start: 0.7614 (pptt) cc_final: 0.7320 (pptt) REVERT: D 297 MET cc_start: 0.4983 (ppp) cc_final: 0.4751 (ppp) REVERT: D 484 ASP cc_start: 0.8050 (p0) cc_final: 0.7802 (p0) REVERT: D 645 MET cc_start: 0.6918 (mmp) cc_final: 0.6623 (mmp) REVERT: D 650 LYS cc_start: 0.8285 (tttt) cc_final: 0.7545 (tttt) REVERT: D 651 ILE cc_start: 0.8329 (mm) cc_final: 0.8045 (mm) REVERT: D 652 GLU cc_start: 0.6440 (mp0) cc_final: 0.5890 (mp0) REVERT: D 659 MET cc_start: 0.7977 (ttt) cc_final: 0.7579 (ttt) REVERT: D 661 HIS cc_start: 0.7494 (m-70) cc_final: 0.7255 (m-70) REVERT: D 731 PHE cc_start: 0.7570 (m-10) cc_final: 0.7322 (m-10) REVERT: D 743 LEU cc_start: 0.7733 (tt) cc_final: 0.7495 (tt) REVERT: D 758 LEU cc_start: 0.7985 (tp) cc_final: 0.7777 (tp) REVERT: D 784 CYS cc_start: 0.8289 (m) cc_final: 0.7982 (m) REVERT: D 810 PHE cc_start: 0.6573 (t80) cc_final: 0.5988 (t80) REVERT: D 826 LEU cc_start: 0.7274 (tp) cc_final: 0.7024 (tp) REVERT: D 858 TYR cc_start: 0.6989 (m-80) cc_final: 0.6709 (m-80) REVERT: D 875 LYS cc_start: 0.7887 (mttp) cc_final: 0.7596 (mttp) REVERT: D 929 LEU cc_start: 0.8560 (mt) cc_final: 0.8323 (mt) REVERT: D 935 HIS cc_start: 0.8177 (t-90) cc_final: 0.7674 (t70) REVERT: D 937 ASP cc_start: 0.6252 (t0) cc_final: 0.5301 (t0) REVERT: D 939 LYS cc_start: 0.8176 (mppt) cc_final: 0.7483 (mppt) REVERT: D 941 GLN cc_start: 0.7953 (mm-40) cc_final: 0.7618 (mm-40) REVERT: D 957 ASN cc_start: 0.3683 (m-40) cc_final: 0.3196 (m-40) REVERT: D 970 LYS cc_start: 0.7431 (pttp) cc_final: 0.6934 (pttp) REVERT: D 971 LEU cc_start: 0.8228 (tp) cc_final: 0.7784 (tp) REVERT: D 1002 LEU cc_start: 0.8175 (mt) cc_final: 0.7909 (mp) REVERT: E 484 ASP cc_start: 0.7795 (p0) cc_final: 0.7530 (p0) REVERT: E 524 PHE cc_start: 0.6490 (t80) cc_final: 0.5856 (t80) REVERT: E 645 MET cc_start: 0.6901 (mmp) cc_final: 0.6549 (mmp) REVERT: E 650 LYS cc_start: 0.7858 (ttpp) cc_final: 0.7489 (ttpp) REVERT: E 659 MET cc_start: 0.7757 (tpt) cc_final: 0.7050 (tpt) REVERT: E 669 LYS cc_start: 0.8559 (ptpt) cc_final: 0.8301 (ptpt) REVERT: E 679 LEU cc_start: 0.8335 (mt) cc_final: 0.8117 (mt) REVERT: E 731 PHE cc_start: 0.7706 (m-10) cc_final: 0.7395 (m-10) REVERT: E 743 LEU cc_start: 0.8160 (tt) cc_final: 0.7948 (tt) REVERT: E 744 ASP cc_start: 0.8225 (t0) cc_final: 0.7853 (t0) REVERT: E 774 LEU cc_start: 0.7876 (mt) cc_final: 0.7629 (mt) REVERT: E 783 CYS cc_start: 0.7735 (p) cc_final: 0.7499 (p) REVERT: E 784 CYS cc_start: 0.8186 (m) cc_final: 0.7416 (m) REVERT: E 810 PHE cc_start: 0.6230 (t80) cc_final: 0.5874 (t80) REVERT: E 813 ARG cc_start: 0.8410 (mtp180) cc_final: 0.8084 (mtp180) REVERT: E 814 LEU cc_start: 0.8734 (mt) cc_final: 0.8463 (mt) REVERT: E 820 LYS cc_start: 0.8118 (pttm) cc_final: 0.7843 (pttm) REVERT: E 826 LEU cc_start: 0.7016 (tp) cc_final: 0.6703 (tp) REVERT: E 828 LYS cc_start: 0.8271 (mmtt) cc_final: 0.7959 (mttt) REVERT: E 834 CYS cc_start: 0.8123 (m) cc_final: 0.7525 (m) REVERT: E 854 LEU cc_start: 0.8353 (tp) cc_final: 0.7585 (tp) REVERT: E 871 VAL cc_start: 0.6088 (t) cc_final: 0.5826 (t) REVERT: E 874 GLU cc_start: 0.7757 (pp20) cc_final: 0.7460 (pp20) REVERT: E 875 LYS cc_start: 0.7739 (mttp) cc_final: 0.7233 (mttp) REVERT: E 884 GLN cc_start: 0.7606 (mm-40) cc_final: 0.7193 (mm110) REVERT: E 935 HIS cc_start: 0.8287 (t-90) cc_final: 0.7963 (t70) REVERT: E 1000 LEU cc_start: 0.7761 (tp) cc_final: 0.7042 (tp) REVERT: E 1016 GLU cc_start: 0.8561 (pt0) cc_final: 0.8090 (pt0) REVERT: E 1022 LYS cc_start: 0.7921 (mppt) cc_final: 0.7692 (mppt) REVERT: F 419 LYS cc_start: 0.6943 (mmpt) cc_final: 0.6720 (mmpt) REVERT: F 572 ILE cc_start: 0.8435 (pt) cc_final: 0.8124 (pt) REVERT: F 645 MET cc_start: 0.7051 (mmp) cc_final: 0.6759 (mmp) REVERT: F 650 LYS cc_start: 0.8352 (tttt) cc_final: 0.7724 (tttt) REVERT: F 652 GLU cc_start: 0.6331 (mp0) cc_final: 0.6017 (mp0) REVERT: F 664 SER cc_start: 0.8770 (p) cc_final: 0.8539 (p) REVERT: F 731 PHE cc_start: 0.7791 (m-10) cc_final: 0.7478 (m-10) REVERT: F 744 ASP cc_start: 0.8313 (t0) cc_final: 0.8040 (t0) REVERT: F 774 LEU cc_start: 0.7982 (mt) cc_final: 0.7705 (mt) REVERT: F 799 GLU cc_start: 0.7111 (pp20) cc_final: 0.6854 (pp20) REVERT: F 826 LEU cc_start: 0.8120 (tp) cc_final: 0.6961 (tp) REVERT: F 828 LYS cc_start: 0.8581 (mttm) cc_final: 0.8090 (mttm) REVERT: F 831 LEU cc_start: 0.8758 (mp) cc_final: 0.8426 (mp) REVERT: F 834 CYS cc_start: 0.8122 (m) cc_final: 0.7817 (m) REVERT: F 852 HIS cc_start: 0.8577 (m90) cc_final: 0.8310 (m90) REVERT: F 854 LEU cc_start: 0.8373 (tp) cc_final: 0.8042 (tp) REVERT: F 858 TYR cc_start: 0.6890 (m-80) cc_final: 0.6577 (m-80) REVERT: F 874 GLU cc_start: 0.7588 (pp20) cc_final: 0.7384 (pp20) REVERT: F 875 LYS cc_start: 0.7836 (mttp) cc_final: 0.7264 (mttm) REVERT: F 882 ASN cc_start: 0.7757 (t0) cc_final: 0.7153 (t0) REVERT: F 884 GLN cc_start: 0.7686 (mm-40) cc_final: 0.7355 (mm110) REVERT: F 901 LEU cc_start: 0.7940 (mt) cc_final: 0.7683 (mt) REVERT: F 915 TYR cc_start: 0.7049 (m-10) cc_final: 0.6803 (m-10) REVERT: F 935 HIS cc_start: 0.8133 (t-90) cc_final: 0.7833 (t-90) REVERT: F 939 LYS cc_start: 0.8137 (mppt) cc_final: 0.7340 (mmtm) REVERT: F 969 ARG cc_start: 0.7895 (mmp-170) cc_final: 0.7662 (mmp-170) REVERT: F 970 LYS cc_start: 0.7788 (pptt) cc_final: 0.6251 (pptt) REVERT: F 971 LEU cc_start: 0.8220 (tp) cc_final: 0.7378 (tp) REVERT: F 999 SER cc_start: 0.5584 (t) cc_final: 0.5283 (t) REVERT: F 1002 LEU cc_start: 0.7677 (mm) cc_final: 0.7084 (mp) REVERT: F 1012 LYS cc_start: 0.8736 (mmtt) cc_final: 0.8345 (mmtp) REVERT: F 1016 GLU cc_start: 0.8634 (pt0) cc_final: 0.8384 (pt0) REVERT: F 1018 LEU cc_start: 0.8873 (mt) cc_final: 0.8651 (pp) REVERT: F 1022 LYS cc_start: 0.7810 (mppt) cc_final: 0.7501 (mppt) REVERT: G 339 LYS cc_start: 0.5552 (tptp) cc_final: 0.5239 (tptp) REVERT: G 484 ASP cc_start: 0.8297 (p0) cc_final: 0.8052 (p0) REVERT: G 613 LYS cc_start: 0.7134 (mmmm) cc_final: 0.6790 (mmmm) REVERT: G 645 MET cc_start: 0.7191 (mmp) cc_final: 0.6635 (mmp) REVERT: G 650 LYS cc_start: 0.8217 (tttt) cc_final: 0.7881 (tttt) REVERT: G 652 GLU cc_start: 0.6427 (mp0) cc_final: 0.6004 (mp0) REVERT: G 659 MET cc_start: 0.7917 (ttt) cc_final: 0.7487 (ttt) REVERT: G 675 LYS cc_start: 0.7509 (mmtp) cc_final: 0.7199 (mmtp) REVERT: G 679 LEU cc_start: 0.8175 (mt) cc_final: 0.7910 (mt) REVERT: G 731 PHE cc_start: 0.7682 (m-10) cc_final: 0.7447 (m-10) REVERT: G 781 HIS cc_start: 0.6462 (t70) cc_final: 0.4948 (t70) REVERT: G 784 CYS cc_start: 0.7983 (m) cc_final: 0.7229 (m) REVERT: G 796 LYS cc_start: 0.7249 (mmmm) cc_final: 0.7002 (mmmm) REVERT: G 799 GLU cc_start: 0.7259 (pp20) cc_final: 0.6947 (pp20) REVERT: G 814 LEU cc_start: 0.8825 (mt) cc_final: 0.8599 (mt) REVERT: G 826 LEU cc_start: 0.7820 (tp) cc_final: 0.6916 (tp) REVERT: G 828 LYS cc_start: 0.8246 (mmtt) cc_final: 0.7691 (mttm) REVERT: G 848 LEU cc_start: 0.8406 (tp) cc_final: 0.8154 (tp) REVERT: G 871 VAL cc_start: 0.6280 (t) cc_final: 0.5966 (t) REVERT: G 874 GLU cc_start: 0.7673 (pp20) cc_final: 0.7155 (pp20) REVERT: G 875 LYS cc_start: 0.7778 (mttp) cc_final: 0.7365 (mttp) REVERT: G 884 GLN cc_start: 0.7976 (mm110) cc_final: 0.7635 (mm-40) REVERT: G 939 LYS cc_start: 0.8063 (mppt) cc_final: 0.7532 (mppt) REVERT: G 941 GLN cc_start: 0.7872 (mm-40) cc_final: 0.7582 (mm-40) REVERT: G 942 MET cc_start: 0.2584 (mmp) cc_final: 0.2347 (mmp) REVERT: G 970 LYS cc_start: 0.7676 (pttp) cc_final: 0.6315 (pttp) REVERT: G 1002 LEU cc_start: 0.8266 (mm) cc_final: 0.7433 (mt) REVERT: G 1012 LYS cc_start: 0.8634 (mmtt) cc_final: 0.8053 (mmtm) REVERT: G 1016 GLU cc_start: 0.8491 (pt0) cc_final: 0.8199 (pt0) REVERT: G 1022 LYS cc_start: 0.7959 (mppt) cc_final: 0.7611 (mppt) REVERT: G 1030 GLU cc_start: 0.7972 (tp30) cc_final: 0.7401 (mm-30) REVERT: H 228 LYS cc_start: 0.7525 (pptt) cc_final: 0.7285 (pptt) REVERT: H 280 ASN cc_start: 0.6176 (m-40) cc_final: 0.5887 (m-40) REVERT: H 524 PHE cc_start: 0.6322 (t80) cc_final: 0.5932 (t80) REVERT: H 658 ARG cc_start: 0.7525 (mmp80) cc_final: 0.7242 (mmp80) REVERT: H 664 SER cc_start: 0.8629 (p) cc_final: 0.8366 (p) REVERT: H 731 PHE cc_start: 0.7627 (m-10) cc_final: 0.7387 (m-10) REVERT: H 770 GLN cc_start: 0.4158 (mm-40) cc_final: 0.3811 (mm-40) REVERT: H 784 CYS cc_start: 0.8243 (m) cc_final: 0.7823 (m) REVERT: H 796 LYS cc_start: 0.8434 (tppp) cc_final: 0.6656 (tppp) REVERT: H 799 GLU cc_start: 0.7390 (pp20) cc_final: 0.6841 (pp20) REVERT: H 810 PHE cc_start: 0.6618 (t80) cc_final: 0.5892 (t80) REVERT: H 814 LEU cc_start: 0.8572 (mt) cc_final: 0.8235 (mt) REVERT: H 820 LYS cc_start: 0.8167 (pttm) cc_final: 0.7770 (pttm) REVERT: H 828 LYS cc_start: 0.8477 (mttm) cc_final: 0.8071 (mttm) REVERT: H 830 TRP cc_start: 0.6535 (m-10) cc_final: 0.6304 (m-10) REVERT: H 834 CYS cc_start: 0.7752 (m) cc_final: 0.7350 (m) REVERT: H 852 HIS cc_start: 0.8800 (m90) cc_final: 0.8566 (m90) REVERT: H 858 TYR cc_start: 0.7126 (m-80) cc_final: 0.6737 (m-80) REVERT: H 874 GLU cc_start: 0.7607 (pp20) cc_final: 0.7215 (pp20) REVERT: H 882 ASN cc_start: 0.7873 (t0) cc_final: 0.7135 (t0) REVERT: H 884 GLN cc_start: 0.7882 (mm110) cc_final: 0.7577 (mm110) REVERT: H 901 LEU cc_start: 0.7917 (mt) cc_final: 0.7694 (mt) REVERT: H 909 GLN cc_start: 0.8327 (mm-40) cc_final: 0.7992 (mm-40) REVERT: H 939 LYS cc_start: 0.8093 (mppt) cc_final: 0.7076 (mmtm) REVERT: H 941 GLN cc_start: 0.8073 (mm-40) cc_final: 0.7600 (mm-40) REVERT: H 969 ARG cc_start: 0.7545 (mmp80) cc_final: 0.7119 (mmp80) REVERT: H 970 LYS cc_start: 0.7472 (pptt) cc_final: 0.7198 (pptt) REVERT: H 983 VAL cc_start: 0.8728 (m) cc_final: 0.8483 (m) REVERT: H 989 VAL cc_start: 0.8779 (p) cc_final: 0.8406 (t) REVERT: H 1000 LEU cc_start: 0.7815 (tp) cc_final: 0.6671 (tp) REVERT: H 1002 LEU cc_start: 0.7712 (mm) cc_final: 0.7159 (mm) REVERT: I 252 LEU cc_start: 0.7444 (mt) cc_final: 0.7187 (mt) REVERT: I 256 HIS cc_start: 0.6554 (t-90) cc_final: 0.6303 (t-90) REVERT: I 530 TYR cc_start: 0.7767 (m-80) cc_final: 0.7272 (m-80) REVERT: I 652 GLU cc_start: 0.6234 (mp0) cc_final: 0.5993 (mp0) REVERT: I 659 MET cc_start: 0.7713 (tpt) cc_final: 0.7087 (tpt) REVERT: I 661 HIS cc_start: 0.7559 (m-70) cc_final: 0.7246 (m-70) REVERT: I 669 LYS cc_start: 0.8535 (ptpt) cc_final: 0.8177 (ptpt) REVERT: I 677 LEU cc_start: 0.8581 (tp) cc_final: 0.8353 (tp) REVERT: I 679 LEU cc_start: 0.8105 (mt) cc_final: 0.7823 (mt) REVERT: I 731 PHE cc_start: 0.7696 (m-10) cc_final: 0.7232 (m-10) REVERT: I 772 LEU cc_start: 0.8477 (tp) cc_final: 0.8116 (tp) REVERT: I 784 CYS cc_start: 0.7766 (m) cc_final: 0.7374 (m) REVERT: I 796 LYS cc_start: 0.7569 (mmmm) cc_final: 0.7301 (mmmm) REVERT: I 799 GLU cc_start: 0.6859 (pp20) cc_final: 0.6380 (pp20) REVERT: I 810 PHE cc_start: 0.6680 (t80) cc_final: 0.5941 (t80) REVERT: I 814 LEU cc_start: 0.8782 (mt) cc_final: 0.8490 (mt) REVERT: I 820 LYS cc_start: 0.8106 (ptmt) cc_final: 0.7569 (ptmt) REVERT: I 828 LYS cc_start: 0.8253 (mmtt) cc_final: 0.7419 (mmtt) REVERT: I 844 LEU cc_start: 0.9007 (mp) cc_final: 0.8790 (mm) REVERT: I 852 HIS cc_start: 0.8459 (m90) cc_final: 0.8168 (m90) REVERT: I 858 TYR cc_start: 0.6876 (m-80) cc_final: 0.6498 (m-80) REVERT: I 874 GLU cc_start: 0.7486 (pp20) cc_final: 0.7187 (pp20) REVERT: I 875 LYS cc_start: 0.7922 (mttp) cc_final: 0.7386 (mttp) REVERT: I 882 ASN cc_start: 0.8096 (t0) cc_final: 0.7397 (t0) REVERT: I 935 HIS cc_start: 0.8195 (t-90) cc_final: 0.7942 (t70) REVERT: I 942 MET cc_start: 0.3321 (mtp) cc_final: 0.3057 (mtp) REVERT: I 970 LYS cc_start: 0.7811 (pptt) cc_final: 0.7554 (pptt) REVERT: I 983 VAL cc_start: 0.8585 (m) cc_final: 0.8086 (p) REVERT: I 1012 LYS cc_start: 0.8486 (mmtt) cc_final: 0.7954 (mttt) REVERT: I 1016 GLU cc_start: 0.8385 (pt0) cc_final: 0.8102 (pt0) REVERT: I 1022 LYS cc_start: 0.7624 (mppt) cc_final: 0.7172 (mppt) REVERT: J 409 LEU cc_start: 0.6850 (mm) cc_final: 0.6591 (mm) REVERT: J 523 GLU cc_start: 0.7788 (pt0) cc_final: 0.7013 (pt0) REVERT: J 524 PHE cc_start: 0.6408 (t80) cc_final: 0.6122 (t80) REVERT: J 608 LYS cc_start: 0.8269 (mppt) cc_final: 0.7986 (mmtt) REVERT: J 650 LYS cc_start: 0.7966 (tttm) cc_final: 0.7751 (tttm) REVERT: J 659 MET cc_start: 0.7896 (ttt) cc_final: 0.7620 (ttt) REVERT: J 731 PHE cc_start: 0.7786 (m-10) cc_final: 0.7394 (m-10) REVERT: J 744 ASP cc_start: 0.8363 (t0) cc_final: 0.8126 (t0) REVERT: J 774 LEU cc_start: 0.7995 (mt) cc_final: 0.7678 (mt) REVERT: J 784 CYS cc_start: 0.8216 (m) cc_final: 0.7746 (m) REVERT: J 796 LYS cc_start: 0.8793 (tptt) cc_final: 0.8256 (tptt) REVERT: J 810 PHE cc_start: 0.6653 (t80) cc_final: 0.6022 (t80) REVERT: J 813 ARG cc_start: 0.8483 (ptm160) cc_final: 0.8062 (ptm160) REVERT: J 814 LEU cc_start: 0.8904 (mt) cc_final: 0.8592 (mt) REVERT: J 826 LEU cc_start: 0.7896 (tp) cc_final: 0.7266 (tp) REVERT: J 858 TYR cc_start: 0.6803 (m-80) cc_final: 0.6494 (m-80) REVERT: J 871 VAL cc_start: 0.6116 (t) cc_final: 0.5756 (t) REVERT: J 874 GLU cc_start: 0.7639 (pp20) cc_final: 0.7282 (pp20) REVERT: J 884 GLN cc_start: 0.7725 (mm-40) cc_final: 0.7111 (mm-40) REVERT: J 901 LEU cc_start: 0.8130 (mt) cc_final: 0.7921 (mt) REVERT: J 914 LEU cc_start: 0.8766 (tp) cc_final: 0.8498 (tp) REVERT: J 929 LEU cc_start: 0.8701 (mt) cc_final: 0.8453 (mt) REVERT: J 935 HIS cc_start: 0.8156 (t-90) cc_final: 0.7712 (t70) REVERT: J 946 ASP cc_start: 0.7146 (t0) cc_final: 0.6916 (t0) REVERT: J 970 LYS cc_start: 0.7961 (pptt) cc_final: 0.7264 (pptt) REVERT: J 975 ASN cc_start: 0.8160 (m-40) cc_final: 0.7831 (m-40) REVERT: J 1002 LEU cc_start: 0.8084 (mm) cc_final: 0.7245 (mp) REVERT: J 1016 GLU cc_start: 0.8667 (pt0) cc_final: 0.8357 (pt0) REVERT: J 1022 LYS cc_start: 0.7738 (mppt) cc_final: 0.7440 (mppt) REVERT: K 280 ASN cc_start: 0.6422 (m-40) cc_final: 0.6208 (m-40) REVERT: K 524 PHE cc_start: 0.6598 (t80) cc_final: 0.6067 (t80) REVERT: K 645 MET cc_start: 0.7033 (mmt) cc_final: 0.6826 (mmt) REVERT: K 650 LYS cc_start: 0.8194 (tttt) cc_final: 0.7760 (tttt) REVERT: K 652 GLU cc_start: 0.6397 (mp0) cc_final: 0.6097 (mp0) REVERT: K 731 PHE cc_start: 0.7631 (m-10) cc_final: 0.7288 (m-10) REVERT: K 774 LEU cc_start: 0.8041 (mt) cc_final: 0.7812 (mt) REVERT: K 783 CYS cc_start: 0.7520 (p) cc_final: 0.7184 (p) REVERT: K 784 CYS cc_start: 0.8055 (m) cc_final: 0.7442 (m) REVERT: K 803 SER cc_start: 0.8297 (m) cc_final: 0.7892 (m) REVERT: K 810 PHE cc_start: 0.6523 (t80) cc_final: 0.6248 (t80) REVERT: K 814 LEU cc_start: 0.8828 (mt) cc_final: 0.8553 (mt) REVERT: K 826 LEU cc_start: 0.7599 (tp) cc_final: 0.6129 (tp) REVERT: K 828 LYS cc_start: 0.8418 (mttm) cc_final: 0.7840 (mttm) REVERT: K 831 LEU cc_start: 0.8482 (mp) cc_final: 0.8237 (mp) REVERT: K 834 CYS cc_start: 0.7928 (m) cc_final: 0.7563 (m) REVERT: K 844 LEU cc_start: 0.9069 (mt) cc_final: 0.8852 (mm) REVERT: K 854 LEU cc_start: 0.8150 (tp) cc_final: 0.7291 (tp) REVERT: K 882 ASN cc_start: 0.7920 (m-40) cc_final: 0.7491 (m-40) REVERT: K 884 GLN cc_start: 0.7691 (mm-40) cc_final: 0.7224 (mm110) REVERT: K 901 LEU cc_start: 0.8012 (mt) cc_final: 0.7788 (mt) REVERT: K 935 HIS cc_start: 0.8175 (t-90) cc_final: 0.7860 (t70) REVERT: K 942 MET cc_start: 0.3521 (mtp) cc_final: 0.3166 (mtp) REVERT: K 970 LYS cc_start: 0.7606 (pttp) cc_final: 0.6532 (pttp) REVERT: K 1000 LEU cc_start: 0.7586 (tp) cc_final: 0.7318 (tp) REVERT: K 1012 LYS cc_start: 0.8723 (mttt) cc_final: 0.8270 (mmtt) REVERT: L 376 GLU cc_start: 0.7849 (mm-30) cc_final: 0.7558 (mm-30) REVERT: L 523 GLU cc_start: 0.8087 (mp0) cc_final: 0.7860 (mp0) REVERT: L 524 PHE cc_start: 0.6465 (t80) cc_final: 0.6066 (t80) REVERT: L 632 LEU cc_start: 0.8657 (mt) cc_final: 0.8424 (mm) REVERT: L 645 MET cc_start: 0.7267 (mmp) cc_final: 0.6924 (mmp) REVERT: L 650 LYS cc_start: 0.8009 (tttt) cc_final: 0.7512 (tttt) REVERT: L 652 GLU cc_start: 0.6469 (mp0) cc_final: 0.6213 (mp0) REVERT: L 679 LEU cc_start: 0.8270 (mt) cc_final: 0.8056 (mt) REVERT: L 731 PHE cc_start: 0.7585 (m-10) cc_final: 0.7231 (m-10) REVERT: L 744 ASP cc_start: 0.8155 (t0) cc_final: 0.7676 (t0) REVERT: L 758 LEU cc_start: 0.8013 (tp) cc_final: 0.7692 (tp) REVERT: L 760 GLU cc_start: 0.7722 (pm20) cc_final: 0.7467 (mp0) REVERT: L 784 CYS cc_start: 0.8276 (m) cc_final: 0.8053 (m) REVERT: L 799 GLU cc_start: 0.7177 (pp20) cc_final: 0.6670 (pp20) REVERT: L 810 PHE cc_start: 0.6890 (t80) cc_final: 0.6330 (t80) REVERT: L 813 ARG cc_start: 0.8566 (mtp85) cc_final: 0.7875 (mtp180) REVERT: L 826 LEU cc_start: 0.7753 (tp) cc_final: 0.6884 (tp) REVERT: L 828 LYS cc_start: 0.8444 (mttt) cc_final: 0.7944 (mttt) REVERT: L 834 CYS cc_start: 0.8052 (m) cc_final: 0.7706 (m) REVERT: L 844 LEU cc_start: 0.9136 (mp) cc_final: 0.8911 (mm) REVERT: L 851 ASN cc_start: 0.6009 (t0) cc_final: 0.5735 (t0) REVERT: L 854 LEU cc_start: 0.8138 (tp) cc_final: 0.7445 (tp) REVERT: L 858 TYR cc_start: 0.6737 (m-80) cc_final: 0.6495 (m-80) REVERT: L 874 GLU cc_start: 0.7798 (pp20) cc_final: 0.7255 (tm-30) REVERT: L 882 ASN cc_start: 0.7611 (t0) cc_final: 0.6969 (t0) REVERT: L 884 GLN cc_start: 0.8152 (mm110) cc_final: 0.7638 (mm-40) REVERT: L 886 LEU cc_start: 0.8932 (tp) cc_final: 0.8700 (tp) REVERT: L 901 LEU cc_start: 0.8077 (mt) cc_final: 0.7794 (mt) REVERT: L 935 HIS cc_start: 0.7832 (t70) cc_final: 0.7474 (t70) REVERT: L 970 LYS cc_start: 0.7701 (pttp) cc_final: 0.3713 (pttp) outliers start: 9 outliers final: 0 residues processed: 2494 average time/residue: 0.6910 time to fit residues: 2972.1792 Evaluate side-chains 2340 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2340 time to evaluate : 6.438 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 572 optimal weight: 7.9990 chunk 369 optimal weight: 7.9990 chunk 552 optimal weight: 4.9990 chunk 278 optimal weight: 1.9990 chunk 181 optimal weight: 6.9990 chunk 179 optimal weight: 6.9990 chunk 588 optimal weight: 40.0000 chunk 630 optimal weight: 0.6980 chunk 457 optimal weight: 7.9990 chunk 86 optimal weight: 0.6980 chunk 727 optimal weight: 7.9990 overall best weight: 3.0786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 600 GLN ** A 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 910 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 957 ASN ** A 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 748 ASN ** B 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 957 ASN ** B1001 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 947 ASN C 957 ASN ** D 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 600 GLN D 748 ASN D 770 GLN ** D 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 827 GLN ** D 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 913 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 957 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 827 GLN ** E 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 748 ASN F 770 GLN ** F 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 975 ASN ** F 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 654 ASN ** G 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 935 HIS ** H 256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 748 ASN ** H 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 957 ASN ** H 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 748 ASN I 782 GLN ** I 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 280 ASN J 748 ASN J 795 GLN J 957 ASN J 965 ASN ** J 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 748 ASN ** K 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 782 GLN ** K 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 957 ASN ** K 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 748 ASN ** L 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 953 HIS Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5470 moved from start: 0.3480 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.085 78324 Z= 0.343 Angle : 0.889 11.872 105672 Z= 0.463 Chirality : 0.048 0.314 12144 Planarity : 0.005 0.069 13284 Dihedral : 6.487 58.942 10284 Min Nonbonded Distance : 2.352 Molprobity Statistics. All-atom Clashscore : 26.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 14.13 % Favored : 85.87 % Rotamer: Outliers : 0.09 % Allowed : 1.78 % Favored : 98.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.79 (0.08), residues: 9528 helix: -0.41 (0.08), residues: 4236 sheet: -3.48 (0.13), residues: 1128 loop : -2.91 (0.09), residues: 4164 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.056 0.002 TRP I 239 HIS 0.012 0.001 HIS E 360 PHE 0.035 0.002 PHE I 249 TYR 0.041 0.002 TYR F 136 ARG 0.019 0.001 ARG D 137 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2515 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 2507 time to evaluate : 6.459 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 228 LYS cc_start: 0.8182 (tmtt) cc_final: 0.7977 (tmtt) REVERT: A 419 LYS cc_start: 0.7356 (mmpt) cc_final: 0.6651 (mmmt) REVERT: A 474 TRP cc_start: 0.3968 (t60) cc_final: 0.3524 (t60) REVERT: A 484 ASP cc_start: 0.8201 (p0) cc_final: 0.7970 (p0) REVERT: A 608 LYS cc_start: 0.8430 (tttt) cc_final: 0.8186 (tttt) REVERT: A 615 LYS cc_start: 0.7854 (mtmm) cc_final: 0.7567 (mtmm) REVERT: A 626 LEU cc_start: 0.7936 (tp) cc_final: 0.7724 (tp) REVERT: A 645 MET cc_start: 0.7390 (mmp) cc_final: 0.6993 (mmp) REVERT: A 650 LYS cc_start: 0.8524 (tttt) cc_final: 0.8194 (tttt) REVERT: A 652 GLU cc_start: 0.6420 (mp0) cc_final: 0.6038 (mp0) REVERT: A 669 LYS cc_start: 0.8397 (ptpt) cc_final: 0.8036 (ptpt) REVERT: A 679 LEU cc_start: 0.8154 (mt) cc_final: 0.7784 (mt) REVERT: A 731 PHE cc_start: 0.7908 (m-10) cc_final: 0.7461 (m-10) REVERT: A 781 HIS cc_start: 0.6367 (t70) cc_final: 0.5818 (t70) REVERT: A 783 CYS cc_start: 0.7898 (p) cc_final: 0.7663 (p) REVERT: A 796 LYS cc_start: 0.8805 (tptt) cc_final: 0.8580 (mmmm) REVERT: A 810 PHE cc_start: 0.6729 (t80) cc_final: 0.6338 (t80) REVERT: A 831 LEU cc_start: 0.8549 (mp) cc_final: 0.8341 (mt) REVERT: A 834 CYS cc_start: 0.8154 (m) cc_final: 0.7814 (m) REVERT: A 844 LEU cc_start: 0.9066 (mp) cc_final: 0.8865 (mt) REVERT: A 854 LEU cc_start: 0.8318 (tp) cc_final: 0.7780 (tp) REVERT: A 874 GLU cc_start: 0.7976 (pp20) cc_final: 0.7621 (mm-30) REVERT: A 875 LYS cc_start: 0.7882 (mttp) cc_final: 0.7508 (mttp) REVERT: A 884 GLN cc_start: 0.7630 (mm-40) cc_final: 0.7168 (mm-40) REVERT: A 935 HIS cc_start: 0.8166 (t-90) cc_final: 0.7751 (t70) REVERT: A 970 LYS cc_start: 0.7486 (pttp) cc_final: 0.3130 (pttp) REVERT: A 983 VAL cc_start: 0.8518 (m) cc_final: 0.7869 (m) REVERT: A 1016 GLU cc_start: 0.8604 (pt0) cc_final: 0.8303 (pt0) REVERT: A 1022 LYS cc_start: 0.7860 (mppt) cc_final: 0.7470 (mppt) REVERT: B 381 TYR cc_start: 0.7730 (t80) cc_final: 0.7365 (t80) REVERT: B 572 ILE cc_start: 0.8270 (pt) cc_final: 0.8046 (pt) REVERT: B 611 GLU cc_start: 0.7636 (mt-10) cc_final: 0.7384 (mt-10) REVERT: B 650 LYS cc_start: 0.7433 (tptp) cc_final: 0.6808 (tptp) REVERT: B 659 MET cc_start: 0.8066 (tpt) cc_final: 0.7453 (tpt) REVERT: B 664 SER cc_start: 0.8874 (p) cc_final: 0.8603 (p) REVERT: B 669 LYS cc_start: 0.8601 (ptpt) cc_final: 0.8320 (ptpp) REVERT: B 675 LYS cc_start: 0.8210 (mmmt) cc_final: 0.7989 (tppt) REVERT: B 731 PHE cc_start: 0.7659 (m-10) cc_final: 0.7406 (m-10) REVERT: B 784 CYS cc_start: 0.8401 (m) cc_final: 0.8060 (m) REVERT: B 799 GLU cc_start: 0.7369 (pp20) cc_final: 0.6822 (pp20) REVERT: B 820 LYS cc_start: 0.8395 (pttm) cc_final: 0.8047 (pttm) REVERT: B 828 LYS cc_start: 0.8554 (mttm) cc_final: 0.7944 (mttm) REVERT: B 834 CYS cc_start: 0.8187 (m) cc_final: 0.7627 (m) REVERT: B 858 TYR cc_start: 0.6954 (m-80) cc_final: 0.6486 (m-80) REVERT: B 874 GLU cc_start: 0.7896 (pp20) cc_final: 0.7641 (tp30) REVERT: B 882 ASN cc_start: 0.7817 (t0) cc_final: 0.7041 (t0) REVERT: B 884 GLN cc_start: 0.8127 (mm-40) cc_final: 0.7864 (mm-40) REVERT: B 901 LEU cc_start: 0.8175 (mt) cc_final: 0.7930 (mt) REVERT: B 916 LEU cc_start: 0.7962 (mm) cc_final: 0.7744 (mm) REVERT: B 935 HIS cc_start: 0.8276 (t-90) cc_final: 0.7885 (t70) REVERT: B 939 LYS cc_start: 0.8403 (mppt) cc_final: 0.7958 (mmtm) REVERT: B 941 GLN cc_start: 0.7857 (mm-40) cc_final: 0.7619 (mm110) REVERT: B 942 MET cc_start: 0.3666 (mtt) cc_final: 0.3146 (mtt) REVERT: B 967 SER cc_start: 0.8276 (m) cc_final: 0.8004 (p) REVERT: B 970 LYS cc_start: 0.7689 (pttp) cc_final: 0.7188 (pttp) REVERT: B 1000 LEU cc_start: 0.7735 (tp) cc_final: 0.7349 (tp) REVERT: B 1022 LYS cc_start: 0.7960 (mppt) cc_final: 0.7552 (mmmt) REVERT: B 1029 PHE cc_start: 0.6509 (t80) cc_final: 0.6300 (t80) REVERT: C 362 ARG cc_start: 0.5516 (ptt180) cc_final: 0.4202 (ptt-90) REVERT: C 376 GLU cc_start: 0.7741 (mm-30) cc_final: 0.7265 (mm-30) REVERT: C 381 TYR cc_start: 0.7964 (t80) cc_final: 0.7325 (t80) REVERT: C 524 PHE cc_start: 0.6157 (t80) cc_final: 0.5801 (t80) REVERT: C 645 MET cc_start: 0.7117 (mmp) cc_final: 0.6620 (mmp) REVERT: C 650 LYS cc_start: 0.8381 (tttt) cc_final: 0.7784 (tttt) REVERT: C 659 MET cc_start: 0.7455 (tpt) cc_final: 0.7129 (tpt) REVERT: C 675 LYS cc_start: 0.8145 (tttp) cc_final: 0.7860 (tttp) REVERT: C 731 PHE cc_start: 0.7593 (m-10) cc_final: 0.7139 (m-10) REVERT: C 772 LEU cc_start: 0.8714 (tp) cc_final: 0.8424 (tp) REVERT: C 784 CYS cc_start: 0.8317 (m) cc_final: 0.7949 (m) REVERT: C 788 SER cc_start: 0.9046 (p) cc_final: 0.8744 (p) REVERT: C 799 GLU cc_start: 0.7392 (pp20) cc_final: 0.6754 (pp20) REVERT: C 813 ARG cc_start: 0.8670 (mtp85) cc_final: 0.8080 (mtm180) REVERT: C 826 LEU cc_start: 0.7680 (tp) cc_final: 0.6601 (tp) REVERT: C 828 LYS cc_start: 0.8268 (mttm) cc_final: 0.7692 (mttm) REVERT: C 834 CYS cc_start: 0.7656 (m) cc_final: 0.7284 (m) REVERT: C 855 THR cc_start: 0.7128 (t) cc_final: 0.5717 (t) REVERT: C 858 TYR cc_start: 0.6936 (m-80) cc_final: 0.6584 (m-80) REVERT: C 874 GLU cc_start: 0.7872 (pp20) cc_final: 0.7512 (pp20) REVERT: C 882 ASN cc_start: 0.7953 (t0) cc_final: 0.7035 (t0) REVERT: C 883 LEU cc_start: 0.8431 (tp) cc_final: 0.8217 (tp) REVERT: C 884 GLN cc_start: 0.8095 (mm110) cc_final: 0.7801 (mm110) REVERT: C 905 LEU cc_start: 0.8577 (tp) cc_final: 0.8280 (tp) REVERT: C 935 HIS cc_start: 0.8080 (t-90) cc_final: 0.7742 (t-90) REVERT: C 969 ARG cc_start: 0.7583 (mmp80) cc_final: 0.7108 (mmt180) REVERT: C 1002 LEU cc_start: 0.8128 (mm) cc_final: 0.7227 (mm) REVERT: D 297 MET cc_start: 0.5098 (ppp) cc_final: 0.4749 (ppp) REVERT: D 484 ASP cc_start: 0.8014 (p0) cc_final: 0.7767 (p0) REVERT: D 524 PHE cc_start: 0.6632 (t80) cc_final: 0.6003 (t80) REVERT: D 530 TYR cc_start: 0.7705 (m-80) cc_final: 0.6571 (m-80) REVERT: D 607 LEU cc_start: 0.8188 (tp) cc_final: 0.7952 (tp) REVERT: D 645 MET cc_start: 0.7259 (mmp) cc_final: 0.6994 (mmp) REVERT: D 650 LYS cc_start: 0.8403 (tttt) cc_final: 0.7887 (tttt) REVERT: D 651 ILE cc_start: 0.8431 (mm) cc_final: 0.8073 (mm) REVERT: D 652 GLU cc_start: 0.6497 (mp0) cc_final: 0.6052 (mp0) REVERT: D 659 MET cc_start: 0.8113 (ttt) cc_final: 0.7766 (ttt) REVERT: D 661 HIS cc_start: 0.7772 (m-70) cc_final: 0.7543 (m-70) REVERT: D 731 PHE cc_start: 0.7698 (m-10) cc_final: 0.7334 (m-10) REVERT: D 743 LEU cc_start: 0.7991 (tt) cc_final: 0.7787 (tt) REVERT: D 769 ILE cc_start: 0.7362 (mm) cc_final: 0.7069 (mm) REVERT: D 783 CYS cc_start: 0.7931 (p) cc_final: 0.7704 (p) REVERT: D 784 CYS cc_start: 0.8413 (m) cc_final: 0.8114 (m) REVERT: D 799 GLU cc_start: 0.7203 (pp20) cc_final: 0.6928 (pp20) REVERT: D 810 PHE cc_start: 0.6898 (t80) cc_final: 0.6408 (t80) REVERT: D 815 LEU cc_start: 0.8822 (tp) cc_final: 0.8616 (tp) REVERT: D 826 LEU cc_start: 0.7591 (tp) cc_final: 0.7358 (tp) REVERT: D 828 LYS cc_start: 0.8533 (mttm) cc_final: 0.8041 (mttm) REVERT: D 830 TRP cc_start: 0.6713 (m-10) cc_final: 0.6485 (m-10) REVERT: D 831 LEU cc_start: 0.8481 (mp) cc_final: 0.8217 (mp) REVERT: D 834 CYS cc_start: 0.7828 (m) cc_final: 0.7456 (m) REVERT: D 858 TYR cc_start: 0.7172 (m-80) cc_final: 0.6901 (m-80) REVERT: D 874 GLU cc_start: 0.8077 (mm-30) cc_final: 0.7716 (mm-30) REVERT: D 914 LEU cc_start: 0.8905 (tp) cc_final: 0.8702 (tp) REVERT: D 929 LEU cc_start: 0.8607 (mt) cc_final: 0.8371 (mt) REVERT: D 935 HIS cc_start: 0.8314 (t-90) cc_final: 0.7848 (t70) REVERT: D 937 ASP cc_start: 0.6287 (t0) cc_final: 0.5310 (t0) REVERT: D 939 LYS cc_start: 0.8300 (mppt) cc_final: 0.7632 (mppt) REVERT: D 941 GLN cc_start: 0.8140 (mm-40) cc_final: 0.7588 (mm-40) REVERT: D 942 MET cc_start: 0.3676 (mtt) cc_final: 0.2227 (mtt) REVERT: D 957 ASN cc_start: 0.3992 (m-40) cc_final: 0.3602 (m-40) REVERT: D 1012 LYS cc_start: 0.8461 (mmtm) cc_final: 0.8208 (mmtt) REVERT: D 1016 GLU cc_start: 0.8621 (pt0) cc_final: 0.8302 (pt0) REVERT: D 1031 ILE cc_start: 0.1965 (mm) cc_final: 0.1548 (mm) REVERT: E 407 ILE cc_start: 0.7263 (pt) cc_final: 0.6989 (mp) REVERT: E 486 ARG cc_start: 0.7996 (tmm160) cc_final: 0.7762 (tmm-80) REVERT: E 524 PHE cc_start: 0.6660 (t80) cc_final: 0.6116 (t80) REVERT: E 562 ASN cc_start: 0.7668 (t0) cc_final: 0.7398 (t0) REVERT: E 645 MET cc_start: 0.7177 (mmp) cc_final: 0.6688 (mmp) REVERT: E 646 ASP cc_start: 0.6864 (m-30) cc_final: 0.6259 (m-30) REVERT: E 659 MET cc_start: 0.7925 (tpt) cc_final: 0.7360 (tpt) REVERT: E 669 LYS cc_start: 0.8589 (ptpt) cc_final: 0.8234 (ptpt) REVERT: E 731 PHE cc_start: 0.7811 (m-10) cc_final: 0.7436 (m-10) REVERT: E 774 LEU cc_start: 0.7916 (mt) cc_final: 0.7693 (mt) REVERT: E 784 CYS cc_start: 0.8259 (m) cc_final: 0.7725 (m) REVERT: E 803 SER cc_start: 0.7599 (m) cc_final: 0.7336 (m) REVERT: E 810 PHE cc_start: 0.6581 (t80) cc_final: 0.6299 (t80) REVERT: E 820 LYS cc_start: 0.8302 (pttm) cc_final: 0.8021 (pttm) REVERT: E 826 LEU cc_start: 0.7422 (tp) cc_final: 0.7013 (tp) REVERT: E 828 LYS cc_start: 0.8459 (mttm) cc_final: 0.7923 (mttm) REVERT: E 831 LEU cc_start: 0.8588 (mp) cc_final: 0.8330 (mp) REVERT: E 834 CYS cc_start: 0.8170 (m) cc_final: 0.7663 (m) REVERT: E 854 LEU cc_start: 0.8561 (tp) cc_final: 0.7739 (tp) REVERT: E 871 VAL cc_start: 0.6223 (t) cc_final: 0.5933 (t) REVERT: E 874 GLU cc_start: 0.7803 (pp20) cc_final: 0.7541 (pp20) REVERT: E 875 LYS cc_start: 0.7868 (mttp) cc_final: 0.7506 (mttm) REVERT: E 884 GLN cc_start: 0.7862 (mm-40) cc_final: 0.7475 (mm110) REVERT: E 901 LEU cc_start: 0.7984 (mt) cc_final: 0.7737 (mt) REVERT: E 935 HIS cc_start: 0.8426 (t-90) cc_final: 0.8067 (t70) REVERT: E 1000 LEU cc_start: 0.7801 (tp) cc_final: 0.6955 (tp) REVERT: E 1010 GLU cc_start: 0.7942 (pm20) cc_final: 0.7414 (pm20) REVERT: E 1011 THR cc_start: 0.9005 (p) cc_final: 0.8528 (p) REVERT: E 1016 GLU cc_start: 0.8630 (pt0) cc_final: 0.8402 (pt0) REVERT: E 1022 LYS cc_start: 0.8081 (mppt) cc_final: 0.7841 (mppt) REVERT: F 339 LYS cc_start: 0.6446 (tptp) cc_final: 0.5767 (tptp) REVERT: F 572 ILE cc_start: 0.8539 (pt) cc_final: 0.8256 (pt) REVERT: F 645 MET cc_start: 0.7209 (mmp) cc_final: 0.6987 (mmp) REVERT: F 659 MET cc_start: 0.8178 (ttt) cc_final: 0.7900 (ttt) REVERT: F 731 PHE cc_start: 0.7943 (m-10) cc_final: 0.7669 (m-10) REVERT: F 742 GLU cc_start: 0.5621 (mm-30) cc_final: 0.5141 (mm-30) REVERT: F 744 ASP cc_start: 0.8458 (t0) cc_final: 0.8030 (t0) REVERT: F 784 CYS cc_start: 0.8140 (m) cc_final: 0.7876 (m) REVERT: F 826 LEU cc_start: 0.8167 (tp) cc_final: 0.7012 (tp) REVERT: F 828 LYS cc_start: 0.8619 (mttm) cc_final: 0.8169 (mttm) REVERT: F 831 LEU cc_start: 0.8730 (mp) cc_final: 0.8370 (mp) REVERT: F 834 CYS cc_start: 0.8072 (m) cc_final: 0.7842 (m) REVERT: F 841 CYS cc_start: 0.8779 (m) cc_final: 0.8558 (m) REVERT: F 852 HIS cc_start: 0.8620 (m90) cc_final: 0.8189 (m90) REVERT: F 854 LEU cc_start: 0.8303 (tp) cc_final: 0.7381 (tp) REVERT: F 858 TYR cc_start: 0.7110 (m-80) cc_final: 0.6697 (m-80) REVERT: F 874 GLU cc_start: 0.7776 (pp20) cc_final: 0.7453 (pp20) REVERT: F 875 LYS cc_start: 0.7919 (mttp) cc_final: 0.7305 (mttm) REVERT: F 882 ASN cc_start: 0.7813 (t0) cc_final: 0.6999 (t0) REVERT: F 884 GLN cc_start: 0.7890 (mm-40) cc_final: 0.7570 (mm110) REVERT: F 915 TYR cc_start: 0.7120 (m-10) cc_final: 0.6035 (m-10) REVERT: F 935 HIS cc_start: 0.8192 (t-90) cc_final: 0.7784 (t70) REVERT: F 969 ARG cc_start: 0.8281 (mmp-170) cc_final: 0.7941 (mmp-170) REVERT: F 989 VAL cc_start: 0.8664 (p) cc_final: 0.8461 (m) REVERT: F 1000 LEU cc_start: 0.7742 (tp) cc_final: 0.7398 (tp) REVERT: F 1002 LEU cc_start: 0.7725 (mm) cc_final: 0.7029 (mp) REVERT: F 1016 GLU cc_start: 0.8777 (pt0) cc_final: 0.8551 (pt0) REVERT: F 1022 LYS cc_start: 0.7930 (mppt) cc_final: 0.7622 (mppt) REVERT: G 484 ASP cc_start: 0.8244 (p0) cc_final: 0.7963 (p0) REVERT: G 530 TYR cc_start: 0.8004 (m-80) cc_final: 0.7667 (t80) REVERT: G 645 MET cc_start: 0.7379 (mmp) cc_final: 0.6902 (mmp) REVERT: G 650 LYS cc_start: 0.8402 (tttt) cc_final: 0.8044 (tttt) REVERT: G 652 GLU cc_start: 0.6540 (mp0) cc_final: 0.6183 (mp0) REVERT: G 659 MET cc_start: 0.8150 (ttt) cc_final: 0.7875 (ttt) REVERT: G 675 LYS cc_start: 0.7942 (mmtp) cc_final: 0.7604 (mmtp) REVERT: G 677 LEU cc_start: 0.8623 (tp) cc_final: 0.8422 (tp) REVERT: G 679 LEU cc_start: 0.8144 (mt) cc_final: 0.7708 (mt) REVERT: G 731 PHE cc_start: 0.7808 (m-10) cc_final: 0.7432 (m-10) REVERT: G 758 LEU cc_start: 0.8382 (tp) cc_final: 0.8173 (tp) REVERT: G 781 HIS cc_start: 0.6533 (t70) cc_final: 0.5949 (t70) REVERT: G 784 CYS cc_start: 0.8145 (m) cc_final: 0.7648 (m) REVERT: G 810 PHE cc_start: 0.6884 (t80) cc_final: 0.6499 (t80) REVERT: G 813 ARG cc_start: 0.8555 (mtp180) cc_final: 0.8153 (mtp180) REVERT: G 814 LEU cc_start: 0.8897 (mt) cc_final: 0.8685 (mt) REVERT: G 828 LYS cc_start: 0.8436 (mttm) cc_final: 0.7941 (mttm) REVERT: G 831 LEU cc_start: 0.8508 (mp) cc_final: 0.8214 (mp) REVERT: G 834 CYS cc_start: 0.7727 (m) cc_final: 0.7398 (m) REVERT: G 848 LEU cc_start: 0.8550 (tp) cc_final: 0.8226 (tp) REVERT: G 874 GLU cc_start: 0.7886 (pp20) cc_final: 0.7445 (pp20) REVERT: G 875 LYS cc_start: 0.7966 (mttp) cc_final: 0.7593 (mttp) REVERT: G 884 GLN cc_start: 0.8146 (mm110) cc_final: 0.7812 (mm110) REVERT: G 941 GLN cc_start: 0.8058 (mm-40) cc_final: 0.7667 (mm110) REVERT: G 970 LYS cc_start: 0.7621 (pttp) cc_final: 0.5828 (pttp) REVERT: G 1000 LEU cc_start: 0.7519 (tp) cc_final: 0.6963 (tp) REVERT: G 1002 LEU cc_start: 0.8220 (mm) cc_final: 0.7124 (mp) REVERT: G 1006 TYR cc_start: 0.6399 (m-80) cc_final: 0.6161 (m-80) REVERT: G 1012 LYS cc_start: 0.8682 (mmtt) cc_final: 0.7900 (mmtt) REVERT: G 1016 GLU cc_start: 0.8638 (pt0) cc_final: 0.8298 (pt0) REVERT: G 1022 LYS cc_start: 0.8074 (mppt) cc_final: 0.7738 (mppt) REVERT: G 1030 GLU cc_start: 0.8001 (tp30) cc_final: 0.6873 (tm-30) REVERT: H 137 ARG cc_start: 0.7884 (ptp-110) cc_final: 0.6843 (ptp-110) REVERT: H 228 LYS cc_start: 0.7807 (pptt) cc_final: 0.7592 (pptt) REVERT: H 280 ASN cc_start: 0.6429 (m-40) cc_final: 0.6183 (m-40) REVERT: H 523 GLU cc_start: 0.7596 (mt-10) cc_final: 0.7257 (mt-10) REVERT: H 650 LYS cc_start: 0.7593 (tmtt) cc_final: 0.7245 (tmtt) REVERT: H 651 ILE cc_start: 0.8167 (mm) cc_final: 0.7753 (mm) REVERT: H 658 ARG cc_start: 0.7660 (mmp80) cc_final: 0.7326 (mmp80) REVERT: H 731 PHE cc_start: 0.7821 (m-10) cc_final: 0.7483 (m-10) REVERT: H 772 LEU cc_start: 0.8547 (tp) cc_final: 0.8189 (tp) REVERT: H 784 CYS cc_start: 0.8294 (m) cc_final: 0.8035 (m) REVERT: H 796 LYS cc_start: 0.8495 (tppp) cc_final: 0.8031 (tppp) REVERT: H 799 GLU cc_start: 0.7342 (pp20) cc_final: 0.6736 (pp20) REVERT: H 820 LYS cc_start: 0.8328 (pttm) cc_final: 0.7973 (pttm) REVERT: H 828 LYS cc_start: 0.8552 (mttm) cc_final: 0.8109 (mttm) REVERT: H 834 CYS cc_start: 0.7909 (m) cc_final: 0.7529 (m) REVERT: H 852 HIS cc_start: 0.8840 (m90) cc_final: 0.8613 (m90) REVERT: H 858 TYR cc_start: 0.7290 (m-80) cc_final: 0.6984 (m-80) REVERT: H 874 GLU cc_start: 0.7785 (pp20) cc_final: 0.7374 (pp20) REVERT: H 882 ASN cc_start: 0.7945 (t0) cc_final: 0.7293 (t0) REVERT: H 909 GLN cc_start: 0.8296 (mm-40) cc_final: 0.7706 (mm-40) REVERT: H 939 LYS cc_start: 0.8205 (mppt) cc_final: 0.7132 (mmtm) REVERT: H 941 GLN cc_start: 0.8047 (mm-40) cc_final: 0.7770 (mm-40) REVERT: H 956 TRP cc_start: 0.7533 (t60) cc_final: 0.7260 (t60) REVERT: H 969 ARG cc_start: 0.7561 (mmp80) cc_final: 0.7342 (mmp80) REVERT: H 970 LYS cc_start: 0.7609 (pptt) cc_final: 0.7171 (pptt) REVERT: H 971 LEU cc_start: 0.8280 (tp) cc_final: 0.7755 (tp) REVERT: H 989 VAL cc_start: 0.8830 (p) cc_final: 0.8509 (t) REVERT: H 1002 LEU cc_start: 0.7680 (mm) cc_final: 0.7046 (mm) REVERT: I 389 ARG cc_start: 0.6206 (ptp90) cc_final: 0.3192 (ptp90) REVERT: I 530 TYR cc_start: 0.7811 (m-80) cc_final: 0.7292 (m-80) REVERT: I 613 LYS cc_start: 0.7742 (mmtm) cc_final: 0.7497 (mmtm) REVERT: I 658 ARG cc_start: 0.7588 (mmp80) cc_final: 0.6754 (mmp80) REVERT: I 659 MET cc_start: 0.7896 (tpt) cc_final: 0.7279 (tpt) REVERT: I 661 HIS cc_start: 0.7766 (m-70) cc_final: 0.6596 (m-70) REVERT: I 664 SER cc_start: 0.8698 (p) cc_final: 0.8480 (p) REVERT: I 669 LYS cc_start: 0.8716 (ptpt) cc_final: 0.8275 (ptpt) REVERT: I 677 LEU cc_start: 0.8618 (tp) cc_final: 0.8180 (tp) REVERT: I 679 LEU cc_start: 0.8104 (mt) cc_final: 0.7816 (mt) REVERT: I 731 PHE cc_start: 0.7806 (m-10) cc_final: 0.7318 (m-10) REVERT: I 771 ARG cc_start: 0.7664 (ptp90) cc_final: 0.7352 (ptp-110) REVERT: I 772 LEU cc_start: 0.8558 (tp) cc_final: 0.8199 (tp) REVERT: I 784 CYS cc_start: 0.8184 (m) cc_final: 0.7778 (m) REVERT: I 786 ASP cc_start: 0.8528 (m-30) cc_final: 0.7895 (m-30) REVERT: I 788 SER cc_start: 0.8913 (p) cc_final: 0.8619 (p) REVERT: I 796 LYS cc_start: 0.7492 (mmmm) cc_final: 0.5943 (mmmm) REVERT: I 798 VAL cc_start: 0.8431 (m) cc_final: 0.7931 (m) REVERT: I 799 GLU cc_start: 0.6853 (pp20) cc_final: 0.6390 (pp20) REVERT: I 809 ASP cc_start: 0.7969 (t0) cc_final: 0.7632 (t0) REVERT: I 810 PHE cc_start: 0.7219 (t80) cc_final: 0.6307 (t80) REVERT: I 814 LEU cc_start: 0.8909 (mt) cc_final: 0.8586 (mt) REVERT: I 820 LYS cc_start: 0.8234 (ptmt) cc_final: 0.7650 (ptmt) REVERT: I 828 LYS cc_start: 0.8379 (mttm) cc_final: 0.7864 (mttm) REVERT: I 831 LEU cc_start: 0.8535 (mp) cc_final: 0.8328 (mp) REVERT: I 834 CYS cc_start: 0.7683 (m) cc_final: 0.7342 (m) REVERT: I 848 LEU cc_start: 0.8461 (tp) cc_final: 0.8252 (tp) REVERT: I 852 HIS cc_start: 0.8568 (m90) cc_final: 0.8277 (m90) REVERT: I 858 TYR cc_start: 0.7010 (m-80) cc_final: 0.6660 (m-80) REVERT: I 874 GLU cc_start: 0.7700 (pp20) cc_final: 0.7381 (pp20) REVERT: I 875 LYS cc_start: 0.8052 (mttp) cc_final: 0.7401 (mttp) REVERT: I 882 ASN cc_start: 0.8207 (t0) cc_final: 0.7444 (t0) REVERT: I 935 HIS cc_start: 0.8312 (t-90) cc_final: 0.8055 (t70) REVERT: I 942 MET cc_start: 0.3441 (mtp) cc_final: 0.3150 (mtp) REVERT: I 970 LYS cc_start: 0.7827 (pptt) cc_final: 0.7617 (pptt) REVERT: I 983 VAL cc_start: 0.8724 (m) cc_final: 0.8358 (p) REVERT: I 1000 LEU cc_start: 0.7639 (tp) cc_final: 0.7379 (tp) REVERT: I 1002 LEU cc_start: 0.7844 (mm) cc_final: 0.7005 (mp) REVERT: I 1012 LYS cc_start: 0.8545 (mmtt) cc_final: 0.7475 (mttt) REVERT: I 1022 LYS cc_start: 0.7748 (mppt) cc_final: 0.7304 (mppt) REVERT: J 256 HIS cc_start: 0.6797 (t-90) cc_final: 0.6561 (t-90) REVERT: J 409 LEU cc_start: 0.7053 (mm) cc_final: 0.6676 (mm) REVERT: J 519 MET cc_start: 0.6781 (tmm) cc_final: 0.6278 (tmm) REVERT: J 523 GLU cc_start: 0.7758 (pt0) cc_final: 0.7122 (pt0) REVERT: J 645 MET cc_start: 0.7422 (mmp) cc_final: 0.7191 (mmt) REVERT: J 652 GLU cc_start: 0.6178 (mp0) cc_final: 0.5967 (mp0) REVERT: J 659 MET cc_start: 0.8161 (ttt) cc_final: 0.7936 (ttt) REVERT: J 677 LEU cc_start: 0.8513 (tp) cc_final: 0.8268 (tp) REVERT: J 679 LEU cc_start: 0.8176 (mt) cc_final: 0.7813 (mt) REVERT: J 731 PHE cc_start: 0.7946 (m-10) cc_final: 0.7492 (m-10) REVERT: J 744 ASP cc_start: 0.8472 (t0) cc_final: 0.8165 (t0) REVERT: J 758 LEU cc_start: 0.8352 (tp) cc_final: 0.8152 (tp) REVERT: J 783 CYS cc_start: 0.7886 (p) cc_final: 0.7536 (p) REVERT: J 784 CYS cc_start: 0.8381 (m) cc_final: 0.7822 (m) REVERT: J 796 LYS cc_start: 0.8868 (tptt) cc_final: 0.8312 (tptt) REVERT: J 810 PHE cc_start: 0.6731 (t80) cc_final: 0.6128 (t80) REVERT: J 813 ARG cc_start: 0.8670 (ptm160) cc_final: 0.8159 (ptm160) REVERT: J 814 LEU cc_start: 0.8966 (mt) cc_final: 0.8667 (mt) REVERT: J 826 LEU cc_start: 0.7977 (tp) cc_final: 0.7404 (tp) REVERT: J 828 LYS cc_start: 0.8500 (mttm) cc_final: 0.8115 (mttm) REVERT: J 834 CYS cc_start: 0.8098 (m) cc_final: 0.7689 (m) REVERT: J 846 LEU cc_start: 0.7942 (mt) cc_final: 0.7727 (mt) REVERT: J 858 TYR cc_start: 0.7035 (m-80) cc_final: 0.6736 (m-80) REVERT: J 874 GLU cc_start: 0.7978 (pp20) cc_final: 0.7579 (pp20) REVERT: J 875 LYS cc_start: 0.7887 (mttm) cc_final: 0.7295 (mttm) REVERT: J 884 GLN cc_start: 0.7906 (mm-40) cc_final: 0.7494 (mm-40) REVERT: J 909 GLN cc_start: 0.8132 (mm-40) cc_final: 0.7646 (mm-40) REVERT: J 914 LEU cc_start: 0.8830 (tp) cc_final: 0.8552 (tp) REVERT: J 929 LEU cc_start: 0.8710 (mt) cc_final: 0.8427 (mt) REVERT: J 935 HIS cc_start: 0.8232 (t-90) cc_final: 0.7866 (t70) REVERT: J 955 CYS cc_start: 0.8910 (m) cc_final: 0.8608 (m) REVERT: J 970 LYS cc_start: 0.8125 (pptt) cc_final: 0.6923 (pptt) REVERT: J 971 LEU cc_start: 0.8276 (tp) cc_final: 0.7151 (tp) REVERT: J 1002 LEU cc_start: 0.8024 (mm) cc_final: 0.7824 (mp) REVERT: J 1016 GLU cc_start: 0.8838 (pt0) cc_final: 0.8497 (pt0) REVERT: J 1022 LYS cc_start: 0.7874 (mppt) cc_final: 0.7564 (mppt) REVERT: K 280 ASN cc_start: 0.6531 (m-40) cc_final: 0.6307 (m-40) REVERT: K 524 PHE cc_start: 0.6650 (t80) cc_final: 0.6143 (t80) REVERT: K 577 PHE cc_start: 0.7402 (m-80) cc_final: 0.6910 (m-80) REVERT: K 645 MET cc_start: 0.7336 (mmt) cc_final: 0.7011 (mmt) REVERT: K 650 LYS cc_start: 0.8358 (tttt) cc_final: 0.7875 (tttt) REVERT: K 652 GLU cc_start: 0.6497 (mp0) cc_final: 0.6256 (mp0) REVERT: K 660 ASP cc_start: 0.7924 (m-30) cc_final: 0.7666 (m-30) REVERT: K 731 PHE cc_start: 0.7680 (m-10) cc_final: 0.7268 (m-10) REVERT: K 772 LEU cc_start: 0.8470 (tp) cc_final: 0.8247 (tt) REVERT: K 774 LEU cc_start: 0.8113 (mt) cc_final: 0.7841 (mt) REVERT: K 783 CYS cc_start: 0.7726 (p) cc_final: 0.7387 (p) REVERT: K 784 CYS cc_start: 0.8432 (m) cc_final: 0.7640 (m) REVERT: K 787 ILE cc_start: 0.8765 (pt) cc_final: 0.8551 (mt) REVERT: K 796 LYS cc_start: 0.8009 (mmmm) cc_final: 0.7584 (ttmt) REVERT: K 803 SER cc_start: 0.8468 (m) cc_final: 0.8110 (m) REVERT: K 810 PHE cc_start: 0.6941 (t80) cc_final: 0.6508 (t80) REVERT: K 814 LEU cc_start: 0.8925 (mt) cc_final: 0.8714 (mt) REVERT: K 826 LEU cc_start: 0.7579 (tp) cc_final: 0.6117 (tp) REVERT: K 828 LYS cc_start: 0.8466 (mttm) cc_final: 0.7712 (mttm) REVERT: K 831 LEU cc_start: 0.8482 (mp) cc_final: 0.8248 (mp) REVERT: K 834 CYS cc_start: 0.7922 (m) cc_final: 0.7512 (m) REVERT: K 854 LEU cc_start: 0.8195 (tp) cc_final: 0.7366 (tp) REVERT: K 882 ASN cc_start: 0.7929 (m-40) cc_final: 0.7532 (m-40) REVERT: K 884 GLN cc_start: 0.7909 (mm-40) cc_final: 0.7410 (mm-40) REVERT: K 935 HIS cc_start: 0.8234 (t-90) cc_final: 0.7895 (t70) REVERT: K 943 LEU cc_start: 0.8984 (tp) cc_final: 0.8626 (tp) REVERT: K 971 LEU cc_start: 0.8524 (tp) cc_final: 0.6991 (tp) REVERT: K 998 GLN cc_start: 0.7455 (mp10) cc_final: 0.6952 (mp10) REVERT: K 999 SER cc_start: 0.5889 (t) cc_final: 0.5144 (m) REVERT: K 1000 LEU cc_start: 0.7459 (tp) cc_final: 0.7147 (tp) REVERT: K 1012 LYS cc_start: 0.8852 (mttt) cc_final: 0.8395 (mmtt) REVERT: L 376 GLU cc_start: 0.7895 (mm-30) cc_final: 0.7628 (mm-30) REVERT: L 524 PHE cc_start: 0.6678 (t80) cc_final: 0.6370 (t80) REVERT: L 645 MET cc_start: 0.7419 (mmp) cc_final: 0.7016 (mmp) REVERT: L 650 LYS cc_start: 0.8271 (tttt) cc_final: 0.7459 (tttt) REVERT: L 679 LEU cc_start: 0.8186 (mt) cc_final: 0.7985 (mt) REVERT: L 731 PHE cc_start: 0.7730 (m-10) cc_final: 0.7286 (m-10) REVERT: L 744 ASP cc_start: 0.8365 (t0) cc_final: 0.7847 (t0) REVERT: L 758 LEU cc_start: 0.8204 (tp) cc_final: 0.7897 (tp) REVERT: L 760 GLU cc_start: 0.8174 (pm20) cc_final: 0.7678 (mp0) REVERT: L 784 CYS cc_start: 0.8404 (m) cc_final: 0.8165 (m) REVERT: L 810 PHE cc_start: 0.6993 (t80) cc_final: 0.6640 (t80) REVERT: L 813 ARG cc_start: 0.8690 (mtp85) cc_final: 0.7932 (mmm-85) REVERT: L 826 LEU cc_start: 0.7798 (tp) cc_final: 0.6628 (tp) REVERT: L 828 LYS cc_start: 0.8564 (mttt) cc_final: 0.8054 (mttt) REVERT: L 834 CYS cc_start: 0.8118 (m) cc_final: 0.7712 (m) REVERT: L 858 TYR cc_start: 0.6960 (m-80) cc_final: 0.6663 (m-80) REVERT: L 874 GLU cc_start: 0.7911 (pp20) cc_final: 0.7384 (tm-30) REVERT: L 884 GLN cc_start: 0.8236 (mm110) cc_final: 0.7930 (mm110) REVERT: L 901 LEU cc_start: 0.8125 (mt) cc_final: 0.7915 (mt) REVERT: L 921 LEU cc_start: 0.7225 (mt) cc_final: 0.6881 (tt) REVERT: L 935 HIS cc_start: 0.7935 (t70) cc_final: 0.7516 (t70) REVERT: L 939 LYS cc_start: 0.8311 (mppt) cc_final: 0.7574 (mmtm) outliers start: 8 outliers final: 0 residues processed: 2507 average time/residue: 0.7000 time to fit residues: 3020.7169 Evaluate side-chains 2332 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2332 time to evaluate : 6.321 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 841 optimal weight: 10.0000 chunk 886 optimal weight: 0.9990 chunk 808 optimal weight: 0.1980 chunk 862 optimal weight: 3.9990 chunk 518 optimal weight: 7.9990 chunk 375 optimal weight: 0.9990 chunk 677 optimal weight: 9.9990 chunk 264 optimal weight: 6.9990 chunk 779 optimal weight: 2.9990 chunk 815 optimal weight: 7.9990 chunk 859 optimal weight: 0.5980 overall best weight: 1.1586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 748 ASN ** A 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 890 ASN ** A 910 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 957 ASN ** A 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1001 GLN ** B 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 654 ASN ** B 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 748 ASN ** B 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 976 ASN ** B1001 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 748 ASN C 947 ASN C 957 ASN ** C 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 600 GLN D 748 ASN ** D 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 827 GLN ** D 913 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 672 HIS ** E 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 139 HIS ** F 636 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 935 HIS ** G 957 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 748 ASN H 770 GLN ** H 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 935 HIS ** H 957 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 654 ASN I 748 ASN I 782 GLN ** I 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 957 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 654 ASN J 748 ASN ** J 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 782 GLN ** K 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 957 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 139 HIS ** L 256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 748 ASN ** L 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5323 moved from start: 0.3572 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 78324 Z= 0.237 Angle : 0.843 18.844 105672 Z= 0.424 Chirality : 0.047 0.318 12144 Planarity : 0.005 0.072 13284 Dihedral : 6.237 55.112 10284 Min Nonbonded Distance : 2.353 Molprobity Statistics. All-atom Clashscore : 22.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.84 % Favored : 88.16 % Rotamer: Outliers : 0.10 % Allowed : 0.90 % Favored : 98.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.62 (0.08), residues: 9528 helix: -0.25 (0.08), residues: 4248 sheet: -3.33 (0.13), residues: 1188 loop : -2.86 (0.09), residues: 4092 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.054 0.002 TRP I 239 HIS 0.011 0.001 HIS A 356 PHE 0.051 0.001 PHE G 524 TYR 0.022 0.002 TYR K 251 ARG 0.015 0.001 ARG C 138 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2483 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 2474 time to evaluate : 6.482 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 205 PHE cc_start: 0.7798 (t80) cc_final: 0.6525 (m-80) REVERT: A 419 LYS cc_start: 0.7335 (mmpt) cc_final: 0.6681 (mmmt) REVERT: A 474 TRP cc_start: 0.3850 (t60) cc_final: 0.3396 (t60) REVERT: A 484 ASP cc_start: 0.8214 (p0) cc_final: 0.7985 (p0) REVERT: A 608 LYS cc_start: 0.8364 (tttt) cc_final: 0.8137 (tttt) REVERT: A 615 LYS cc_start: 0.7708 (mtmm) cc_final: 0.7370 (mtmm) REVERT: A 645 MET cc_start: 0.7163 (mmp) cc_final: 0.6741 (mmp) REVERT: A 650 LYS cc_start: 0.8371 (tttt) cc_final: 0.8143 (tttt) REVERT: A 652 GLU cc_start: 0.6244 (mp0) cc_final: 0.5806 (mp0) REVERT: A 659 MET cc_start: 0.7836 (ttt) cc_final: 0.7324 (ttt) REVERT: A 669 LYS cc_start: 0.8108 (ptpt) cc_final: 0.7849 (ptpt) REVERT: A 679 LEU cc_start: 0.8110 (mt) cc_final: 0.7798 (mt) REVERT: A 731 PHE cc_start: 0.7758 (m-10) cc_final: 0.7391 (m-10) REVERT: A 781 HIS cc_start: 0.6445 (t70) cc_final: 0.5628 (t70) REVERT: A 796 LYS cc_start: 0.8724 (tptt) cc_final: 0.8279 (tppp) REVERT: A 810 PHE cc_start: 0.6473 (t80) cc_final: 0.6141 (t80) REVERT: A 813 ARG cc_start: 0.8391 (mtp180) cc_final: 0.8042 (mtp180) REVERT: A 814 LEU cc_start: 0.8861 (mt) cc_final: 0.8639 (mt) REVERT: A 817 VAL cc_start: 0.8485 (m) cc_final: 0.8124 (m) REVERT: A 820 LYS cc_start: 0.8183 (pttm) cc_final: 0.7637 (pttm) REVERT: A 831 LEU cc_start: 0.8657 (mp) cc_final: 0.8418 (mp) REVERT: A 834 CYS cc_start: 0.8090 (m) cc_final: 0.7780 (m) REVERT: A 844 LEU cc_start: 0.9115 (mp) cc_final: 0.8884 (mm) REVERT: A 854 LEU cc_start: 0.8350 (tp) cc_final: 0.7798 (tp) REVERT: A 874 GLU cc_start: 0.7835 (pp20) cc_final: 0.7460 (mm-30) REVERT: A 875 LYS cc_start: 0.7743 (mttp) cc_final: 0.7318 (mttm) REVERT: A 884 GLN cc_start: 0.7519 (mm-40) cc_final: 0.7187 (mm-40) REVERT: A 912 THR cc_start: 0.7506 (t) cc_final: 0.7215 (t) REVERT: A 935 HIS cc_start: 0.8114 (t-90) cc_final: 0.7716 (t70) REVERT: A 942 MET cc_start: 0.2932 (ttm) cc_final: 0.2714 (ttm) REVERT: A 943 LEU cc_start: 0.8586 (tp) cc_final: 0.8183 (tp) REVERT: A 983 VAL cc_start: 0.8407 (m) cc_final: 0.7908 (m) REVERT: A 1002 LEU cc_start: 0.8071 (mm) cc_final: 0.7765 (mp) REVERT: A 1016 GLU cc_start: 0.8516 (pt0) cc_final: 0.8241 (pt0) REVERT: A 1022 LYS cc_start: 0.7790 (mppt) cc_final: 0.7393 (mppt) REVERT: B 381 TYR cc_start: 0.7652 (t80) cc_final: 0.7417 (t80) REVERT: B 524 PHE cc_start: 0.6373 (t80) cc_final: 0.6014 (t80) REVERT: B 611 GLU cc_start: 0.7690 (mt-10) cc_final: 0.7461 (mt-10) REVERT: B 650 LYS cc_start: 0.7310 (tptp) cc_final: 0.6866 (tptp) REVERT: B 651 ILE cc_start: 0.7756 (mm) cc_final: 0.7335 (mm) REVERT: B 659 MET cc_start: 0.7871 (tpt) cc_final: 0.7095 (tpt) REVERT: B 664 SER cc_start: 0.8733 (p) cc_final: 0.8526 (p) REVERT: B 669 LYS cc_start: 0.8466 (ptpt) cc_final: 0.8188 (ptpp) REVERT: B 731 PHE cc_start: 0.7541 (m-10) cc_final: 0.7312 (m-10) REVERT: B 784 CYS cc_start: 0.8268 (m) cc_final: 0.7905 (m) REVERT: B 799 GLU cc_start: 0.7340 (pp20) cc_final: 0.6820 (pp20) REVERT: B 820 LYS cc_start: 0.8196 (pttm) cc_final: 0.7836 (pttm) REVERT: B 828 LYS cc_start: 0.8436 (mttm) cc_final: 0.7794 (mttm) REVERT: B 834 CYS cc_start: 0.8167 (m) cc_final: 0.7745 (m) REVERT: B 846 LEU cc_start: 0.7760 (mt) cc_final: 0.7541 (mt) REVERT: B 858 TYR cc_start: 0.6808 (m-80) cc_final: 0.6393 (m-80) REVERT: B 874 GLU cc_start: 0.7703 (pp20) cc_final: 0.7446 (tp30) REVERT: B 882 ASN cc_start: 0.7744 (t0) cc_final: 0.6964 (t0) REVERT: B 884 GLN cc_start: 0.8046 (mm-40) cc_final: 0.7788 (mm-40) REVERT: B 886 LEU cc_start: 0.8911 (tp) cc_final: 0.8632 (tp) REVERT: B 901 LEU cc_start: 0.8055 (mt) cc_final: 0.7833 (mt) REVERT: B 935 HIS cc_start: 0.8186 (t-90) cc_final: 0.7825 (t70) REVERT: B 939 LYS cc_start: 0.8343 (mppt) cc_final: 0.7971 (mmtm) REVERT: B 941 GLN cc_start: 0.7811 (mm-40) cc_final: 0.7511 (mm110) REVERT: B 942 MET cc_start: 0.3438 (mtt) cc_final: 0.2936 (mtt) REVERT: B 970 LYS cc_start: 0.7744 (pttp) cc_final: 0.7301 (pttp) REVERT: B 983 VAL cc_start: 0.8595 (m) cc_final: 0.8132 (p) REVERT: B 1000 LEU cc_start: 0.7680 (tp) cc_final: 0.7317 (tp) REVERT: B 1012 LYS cc_start: 0.8665 (mmtt) cc_final: 0.8279 (mmtt) REVERT: B 1022 LYS cc_start: 0.7879 (mppt) cc_final: 0.7500 (mmmt) REVERT: B 1029 PHE cc_start: 0.6416 (t80) cc_final: 0.6187 (t80) REVERT: C 236 MET cc_start: 0.7478 (tpt) cc_final: 0.7228 (tpp) REVERT: C 362 ARG cc_start: 0.5280 (ptt180) cc_final: 0.3721 (ptt-90) REVERT: C 376 GLU cc_start: 0.7723 (mm-30) cc_final: 0.7228 (mm-30) REVERT: C 381 TYR cc_start: 0.7957 (t80) cc_final: 0.7617 (t80) REVERT: C 524 PHE cc_start: 0.5995 (t80) cc_final: 0.5511 (t80) REVERT: C 645 MET cc_start: 0.6909 (mmp) cc_final: 0.6563 (mmp) REVERT: C 650 LYS cc_start: 0.8221 (tttt) cc_final: 0.7376 (tttt) REVERT: C 659 MET cc_start: 0.7388 (tpt) cc_final: 0.6844 (tpt) REVERT: C 675 LYS cc_start: 0.8026 (tttp) cc_final: 0.7725 (tttp) REVERT: C 731 PHE cc_start: 0.7466 (m-10) cc_final: 0.6952 (m-10) REVERT: C 758 LEU cc_start: 0.7875 (tp) cc_final: 0.7653 (tp) REVERT: C 763 GLN cc_start: 0.8114 (mt0) cc_final: 0.7743 (mt0) REVERT: C 772 LEU cc_start: 0.8644 (tp) cc_final: 0.8343 (tp) REVERT: C 781 HIS cc_start: 0.6082 (t70) cc_final: 0.5264 (t70) REVERT: C 784 CYS cc_start: 0.8280 (m) cc_final: 0.7747 (m) REVERT: C 788 SER cc_start: 0.9051 (p) cc_final: 0.8780 (p) REVERT: C 799 GLU cc_start: 0.7234 (pp20) cc_final: 0.6850 (pp20) REVERT: C 800 LEU cc_start: 0.8567 (tt) cc_final: 0.8311 (tt) REVERT: C 813 ARG cc_start: 0.8601 (mtp85) cc_final: 0.7971 (mtm180) REVERT: C 828 LYS cc_start: 0.8146 (mttm) cc_final: 0.7524 (mttm) REVERT: C 830 TRP cc_start: 0.6527 (m-10) cc_final: 0.6326 (m-10) REVERT: C 834 CYS cc_start: 0.7767 (m) cc_final: 0.7318 (m) REVERT: C 855 THR cc_start: 0.7099 (t) cc_final: 0.5955 (t) REVERT: C 858 TYR cc_start: 0.6799 (m-80) cc_final: 0.5217 (m-80) REVERT: C 874 GLU cc_start: 0.7738 (pp20) cc_final: 0.7388 (pp20) REVERT: C 883 LEU cc_start: 0.8443 (tp) cc_final: 0.8154 (tp) REVERT: C 884 GLN cc_start: 0.8036 (mm110) cc_final: 0.7670 (mm110) REVERT: C 885 LYS cc_start: 0.8119 (mttp) cc_final: 0.7844 (mttp) REVERT: C 905 LEU cc_start: 0.8530 (tp) cc_final: 0.8198 (tp) REVERT: C 912 THR cc_start: 0.7438 (t) cc_final: 0.7160 (t) REVERT: C 935 HIS cc_start: 0.8000 (t-90) cc_final: 0.7666 (t-90) REVERT: C 941 GLN cc_start: 0.7627 (mm-40) cc_final: 0.6953 (mm-40) REVERT: C 946 ASP cc_start: 0.7320 (t70) cc_final: 0.6845 (t0) REVERT: C 969 ARG cc_start: 0.7707 (mmp80) cc_final: 0.6430 (mmp80) REVERT: C 971 LEU cc_start: 0.8282 (tp) cc_final: 0.6772 (tp) REVERT: C 1012 LYS cc_start: 0.8534 (mmtt) cc_final: 0.8175 (mmtt) REVERT: D 228 LYS cc_start: 0.7451 (pptt) cc_final: 0.7169 (pptt) REVERT: D 484 ASP cc_start: 0.8045 (p0) cc_final: 0.7821 (p0) REVERT: D 524 PHE cc_start: 0.6480 (t80) cc_final: 0.5938 (t80) REVERT: D 645 MET cc_start: 0.7052 (mmp) cc_final: 0.6692 (mmp) REVERT: D 650 LYS cc_start: 0.8305 (tttt) cc_final: 0.7702 (tttt) REVERT: D 652 GLU cc_start: 0.6441 (mp0) cc_final: 0.5889 (mp0) REVERT: D 659 MET cc_start: 0.8018 (ttt) cc_final: 0.7445 (ttt) REVERT: D 661 HIS cc_start: 0.7604 (m-70) cc_final: 0.7279 (m-70) REVERT: D 731 PHE cc_start: 0.7500 (m-10) cc_final: 0.7145 (m-10) REVERT: D 743 LEU cc_start: 0.7847 (tt) cc_final: 0.7617 (tt) REVERT: D 744 ASP cc_start: 0.8148 (t0) cc_final: 0.7939 (t0) REVERT: D 771 ARG cc_start: 0.7894 (ptp-110) cc_final: 0.7634 (ptp90) REVERT: D 784 CYS cc_start: 0.8314 (m) cc_final: 0.8088 (m) REVERT: D 796 LYS cc_start: 0.8237 (mmmm) cc_final: 0.7814 (tttm) REVERT: D 810 PHE cc_start: 0.6535 (t80) cc_final: 0.5861 (t80) REVERT: D 813 ARG cc_start: 0.8331 (mtp180) cc_final: 0.8002 (mtp180) REVERT: D 828 LYS cc_start: 0.8479 (mttm) cc_final: 0.7881 (mttm) REVERT: D 830 TRP cc_start: 0.6424 (m-10) cc_final: 0.6121 (m-10) REVERT: D 834 CYS cc_start: 0.7761 (m) cc_final: 0.7350 (m) REVERT: D 858 TYR cc_start: 0.6941 (m-80) cc_final: 0.6665 (m-80) REVERT: D 874 GLU cc_start: 0.8034 (mm-30) cc_final: 0.7635 (mm-30) REVERT: D 929 LEU cc_start: 0.8588 (mt) cc_final: 0.8302 (mt) REVERT: D 935 HIS cc_start: 0.8246 (t-90) cc_final: 0.7819 (t70) REVERT: D 941 GLN cc_start: 0.7832 (mm-40) cc_final: 0.7337 (mm-40) REVERT: D 970 LYS cc_start: 0.7138 (pttp) cc_final: 0.6208 (pttp) REVERT: D 1012 LYS cc_start: 0.8384 (mmtm) cc_final: 0.8071 (mmtt) REVERT: D 1016 GLU cc_start: 0.8496 (pt0) cc_final: 0.8143 (pt0) REVERT: D 1031 ILE cc_start: 0.2049 (mm) cc_final: 0.1698 (mm) REVERT: E 484 ASP cc_start: 0.7868 (p0) cc_final: 0.7492 (p0) REVERT: E 524 PHE cc_start: 0.6442 (t80) cc_final: 0.5904 (t80) REVERT: E 645 MET cc_start: 0.6989 (mmp) cc_final: 0.6479 (mmp) REVERT: E 659 MET cc_start: 0.7828 (tpt) cc_final: 0.7119 (tpt) REVERT: E 731 PHE cc_start: 0.7601 (m-10) cc_final: 0.7351 (m-10) REVERT: E 774 LEU cc_start: 0.7875 (mt) cc_final: 0.7645 (mt) REVERT: E 783 CYS cc_start: 0.7627 (p) cc_final: 0.7333 (p) REVERT: E 784 CYS cc_start: 0.8021 (m) cc_final: 0.7578 (m) REVERT: E 810 PHE cc_start: 0.6486 (t80) cc_final: 0.6039 (t80) REVERT: E 813 ARG cc_start: 0.8446 (mtp180) cc_final: 0.8226 (mtp180) REVERT: E 820 LYS cc_start: 0.8164 (pttm) cc_final: 0.7865 (pttm) REVERT: E 826 LEU cc_start: 0.7116 (tp) cc_final: 0.6703 (tp) REVERT: E 828 LYS cc_start: 0.8405 (mttm) cc_final: 0.7778 (mttm) REVERT: E 831 LEU cc_start: 0.8579 (mp) cc_final: 0.8369 (mp) REVERT: E 834 CYS cc_start: 0.8190 (m) cc_final: 0.7691 (m) REVERT: E 854 LEU cc_start: 0.8529 (tp) cc_final: 0.7707 (tp) REVERT: E 871 VAL cc_start: 0.6004 (t) cc_final: 0.5784 (t) REVERT: E 874 GLU cc_start: 0.7736 (pp20) cc_final: 0.7391 (pp20) REVERT: E 875 LYS cc_start: 0.7710 (mttp) cc_final: 0.7280 (mttp) REVERT: E 884 GLN cc_start: 0.7776 (mm-40) cc_final: 0.7212 (mm110) REVERT: E 901 LEU cc_start: 0.7906 (mt) cc_final: 0.7660 (mt) REVERT: E 907 THR cc_start: 0.7250 (p) cc_final: 0.7035 (p) REVERT: E 935 HIS cc_start: 0.8368 (t-90) cc_final: 0.8074 (t70) REVERT: E 983 VAL cc_start: 0.8596 (m) cc_final: 0.8393 (m) REVERT: E 1000 LEU cc_start: 0.7731 (tp) cc_final: 0.6709 (tp) REVERT: E 1016 GLU cc_start: 0.8553 (pt0) cc_final: 0.8284 (pt0) REVERT: E 1022 LYS cc_start: 0.7976 (mppt) cc_final: 0.7710 (mppt) REVERT: F 236 MET cc_start: 0.6949 (tpt) cc_final: 0.6612 (tpp) REVERT: F 339 LYS cc_start: 0.6248 (tptp) cc_final: 0.5743 (tptp) REVERT: F 572 ILE cc_start: 0.8344 (pt) cc_final: 0.8091 (pt) REVERT: F 577 PHE cc_start: 0.7117 (m-80) cc_final: 0.6799 (m-80) REVERT: F 650 LYS cc_start: 0.8110 (tttp) cc_final: 0.7771 (tttp) REVERT: F 652 GLU cc_start: 0.6250 (mp0) cc_final: 0.5763 (mp0) REVERT: F 664 SER cc_start: 0.8721 (p) cc_final: 0.8466 (p) REVERT: F 669 LYS cc_start: 0.8350 (ptpt) cc_final: 0.8042 (ptpt) REVERT: F 781 HIS cc_start: 0.6503 (t70) cc_final: 0.6207 (t70) REVERT: F 784 CYS cc_start: 0.8037 (m) cc_final: 0.7369 (m) REVERT: F 814 LEU cc_start: 0.8701 (mt) cc_final: 0.8445 (mt) REVERT: F 820 LYS cc_start: 0.8213 (pttm) cc_final: 0.7789 (pttm) REVERT: F 826 LEU cc_start: 0.8107 (tp) cc_final: 0.6883 (tp) REVERT: F 828 LYS cc_start: 0.8567 (mttm) cc_final: 0.7800 (mttm) REVERT: F 829 LEU cc_start: 0.8262 (tp) cc_final: 0.7973 (tp) REVERT: F 831 LEU cc_start: 0.8669 (mp) cc_final: 0.8313 (mp) REVERT: F 834 CYS cc_start: 0.8103 (m) cc_final: 0.7829 (m) REVERT: F 852 HIS cc_start: 0.8576 (m90) cc_final: 0.8166 (m90) REVERT: F 854 LEU cc_start: 0.8313 (tp) cc_final: 0.7352 (tp) REVERT: F 874 GLU cc_start: 0.7516 (pp20) cc_final: 0.7273 (pp20) REVERT: F 875 LYS cc_start: 0.7851 (mttp) cc_final: 0.7212 (mttm) REVERT: F 882 ASN cc_start: 0.7699 (t0) cc_final: 0.6939 (t0) REVERT: F 884 GLN cc_start: 0.7785 (mm-40) cc_final: 0.7468 (mm110) REVERT: F 901 LEU cc_start: 0.8148 (mt) cc_final: 0.7850 (mt) REVERT: F 915 TYR cc_start: 0.7198 (m-10) cc_final: 0.6032 (m-10) REVERT: F 929 LEU cc_start: 0.8568 (mt) cc_final: 0.8359 (mt) REVERT: F 935 HIS cc_start: 0.8150 (t-90) cc_final: 0.7851 (t70) REVERT: F 969 ARG cc_start: 0.7997 (mmp-170) cc_final: 0.7605 (mmp80) REVERT: F 983 VAL cc_start: 0.8790 (m) cc_final: 0.8311 (p) REVERT: F 1000 LEU cc_start: 0.7732 (tp) cc_final: 0.7216 (tp) REVERT: F 1002 LEU cc_start: 0.7762 (mm) cc_final: 0.6892 (mp) REVERT: F 1010 GLU cc_start: 0.7927 (pm20) cc_final: 0.7591 (pm20) REVERT: F 1012 LYS cc_start: 0.8689 (mmtt) cc_final: 0.8370 (mmtp) REVERT: F 1018 LEU cc_start: 0.8925 (mt) cc_final: 0.8720 (pp) REVERT: F 1022 LYS cc_start: 0.7818 (mppt) cc_final: 0.7550 (mppt) REVERT: G 234 LYS cc_start: 0.6741 (mptt) cc_final: 0.6522 (mttp) REVERT: G 297 MET cc_start: 0.4096 (ppp) cc_final: 0.3614 (ppp) REVERT: G 484 ASP cc_start: 0.8336 (p0) cc_final: 0.8085 (p0) REVERT: G 530 TYR cc_start: 0.7827 (m-80) cc_final: 0.7580 (t80) REVERT: G 645 MET cc_start: 0.7177 (mmp) cc_final: 0.6624 (mmp) REVERT: G 650 LYS cc_start: 0.8265 (tttt) cc_final: 0.7810 (tttt) REVERT: G 652 GLU cc_start: 0.6473 (mp0) cc_final: 0.6001 (mp0) REVERT: G 659 MET cc_start: 0.7956 (ttt) cc_final: 0.7552 (ttt) REVERT: G 675 LYS cc_start: 0.7663 (mmtp) cc_final: 0.7361 (mmtp) REVERT: G 679 LEU cc_start: 0.8144 (mt) cc_final: 0.7770 (mt) REVERT: G 731 PHE cc_start: 0.7606 (m-10) cc_final: 0.7273 (m-10) REVERT: G 781 HIS cc_start: 0.6655 (t70) cc_final: 0.5912 (t70) REVERT: G 810 PHE cc_start: 0.6568 (t80) cc_final: 0.6296 (t80) REVERT: G 813 ARG cc_start: 0.8402 (mtp180) cc_final: 0.8165 (mtm180) REVERT: G 814 LEU cc_start: 0.8780 (mt) cc_final: 0.8533 (mt) REVERT: G 820 LYS cc_start: 0.8144 (pttp) cc_final: 0.7864 (pttp) REVERT: G 828 LYS cc_start: 0.8376 (mttm) cc_final: 0.7973 (mttm) REVERT: G 834 CYS cc_start: 0.7615 (m) cc_final: 0.7308 (m) REVERT: G 848 LEU cc_start: 0.8409 (tp) cc_final: 0.8133 (tp) REVERT: G 874 GLU cc_start: 0.7764 (pp20) cc_final: 0.7313 (pp20) REVERT: G 875 LYS cc_start: 0.7854 (mttp) cc_final: 0.7443 (mttm) REVERT: G 884 GLN cc_start: 0.8045 (mm110) cc_final: 0.7693 (mm110) REVERT: G 939 LYS cc_start: 0.8151 (mppt) cc_final: 0.7568 (mppt) REVERT: G 941 GLN cc_start: 0.7923 (mm-40) cc_final: 0.7676 (mm110) REVERT: G 956 TRP cc_start: 0.7072 (t60) cc_final: 0.6803 (t60) REVERT: G 1002 LEU cc_start: 0.8227 (mm) cc_final: 0.7331 (mt) REVERT: G 1012 LYS cc_start: 0.8655 (mmtt) cc_final: 0.8133 (mmtt) REVERT: G 1016 GLU cc_start: 0.8493 (pt0) cc_final: 0.8287 (pt0) REVERT: G 1022 LYS cc_start: 0.7965 (mppt) cc_final: 0.7610 (mppt) REVERT: H 234 LYS cc_start: 0.6775 (mttt) cc_final: 0.6508 (mttp) REVERT: H 280 ASN cc_start: 0.6303 (m-40) cc_final: 0.6070 (m-40) REVERT: H 523 GLU cc_start: 0.7468 (mt-10) cc_final: 0.7095 (mt-10) REVERT: H 524 PHE cc_start: 0.6307 (t80) cc_final: 0.5956 (t80) REVERT: H 650 LYS cc_start: 0.7523 (tmtt) cc_final: 0.7028 (tmtt) REVERT: H 658 ARG cc_start: 0.7455 (mmp80) cc_final: 0.7156 (mmp80) REVERT: H 659 MET cc_start: 0.7727 (ttt) cc_final: 0.7524 (ttt) REVERT: H 731 PHE cc_start: 0.7585 (m-10) cc_final: 0.7172 (m-10) REVERT: H 784 CYS cc_start: 0.8075 (m) cc_final: 0.7230 (m) REVERT: H 787 ILE cc_start: 0.8768 (pt) cc_final: 0.8517 (mt) REVERT: H 796 LYS cc_start: 0.8551 (tppp) cc_final: 0.8220 (tppp) REVERT: H 799 GLU cc_start: 0.7210 (pp20) cc_final: 0.6769 (pp20) REVERT: H 810 PHE cc_start: 0.6286 (t80) cc_final: 0.5986 (t80) REVERT: H 814 LEU cc_start: 0.8576 (mt) cc_final: 0.8288 (mt) REVERT: H 820 LYS cc_start: 0.8167 (pttm) cc_final: 0.7579 (pttm) REVERT: H 828 LYS cc_start: 0.8463 (mttm) cc_final: 0.7984 (mttm) REVERT: H 834 CYS cc_start: 0.7913 (m) cc_final: 0.7539 (m) REVERT: H 852 HIS cc_start: 0.8801 (m90) cc_final: 0.8568 (m90) REVERT: H 858 TYR cc_start: 0.7065 (m-80) cc_final: 0.6796 (m-80) REVERT: H 874 GLU cc_start: 0.7572 (pp20) cc_final: 0.7177 (pp20) REVERT: H 882 ASN cc_start: 0.7995 (t0) cc_final: 0.7318 (t0) REVERT: H 884 GLN cc_start: 0.8225 (mm110) cc_final: 0.7881 (mm110) REVERT: H 901 LEU cc_start: 0.8052 (mt) cc_final: 0.7759 (mt) REVERT: H 941 GLN cc_start: 0.8029 (mm-40) cc_final: 0.7582 (mm-40) REVERT: H 957 ASN cc_start: 0.3806 (m-40) cc_final: 0.2977 (m-40) REVERT: H 969 ARG cc_start: 0.7511 (mmp80) cc_final: 0.7061 (mmp80) REVERT: H 970 LYS cc_start: 0.7584 (pptt) cc_final: 0.7281 (pptt) REVERT: H 989 VAL cc_start: 0.8757 (p) cc_final: 0.8445 (t) REVERT: H 1000 LEU cc_start: 0.7835 (tp) cc_final: 0.6672 (tp) REVERT: H 1002 LEU cc_start: 0.7689 (mm) cc_final: 0.7026 (mm) REVERT: I 389 ARG cc_start: 0.5676 (ptp90) cc_final: 0.4030 (ptp90) REVERT: I 530 TYR cc_start: 0.7744 (m-80) cc_final: 0.7382 (m-80) REVERT: I 645 MET cc_start: 0.7375 (mmp) cc_final: 0.7082 (mmp) REVERT: I 659 MET cc_start: 0.7829 (tpt) cc_final: 0.7064 (tpt) REVERT: I 661 HIS cc_start: 0.7734 (m-70) cc_final: 0.7255 (m-70) REVERT: I 664 SER cc_start: 0.8586 (p) cc_final: 0.8379 (p) REVERT: I 669 LYS cc_start: 0.8567 (ptpt) cc_final: 0.8173 (ptpt) REVERT: I 677 LEU cc_start: 0.8557 (tp) cc_final: 0.8257 (tp) REVERT: I 679 LEU cc_start: 0.8093 (mt) cc_final: 0.7801 (mt) REVERT: I 730 LEU cc_start: 0.8631 (mt) cc_final: 0.8409 (mt) REVERT: I 772 LEU cc_start: 0.8453 (tp) cc_final: 0.8194 (tp) REVERT: I 784 CYS cc_start: 0.8045 (m) cc_final: 0.7626 (m) REVERT: I 799 GLU cc_start: 0.6758 (pp20) cc_final: 0.6317 (pp20) REVERT: I 810 PHE cc_start: 0.6808 (t80) cc_final: 0.6201 (t80) REVERT: I 813 ARG cc_start: 0.8398 (mtp180) cc_final: 0.7979 (mtp180) REVERT: I 814 LEU cc_start: 0.8721 (mt) cc_final: 0.8509 (mt) REVERT: I 820 LYS cc_start: 0.8111 (ptmt) cc_final: 0.7538 (ptmt) REVERT: I 828 LYS cc_start: 0.8340 (mttm) cc_final: 0.7836 (mttm) REVERT: I 834 CYS cc_start: 0.7703 (m) cc_final: 0.7410 (m) REVERT: I 858 TYR cc_start: 0.6807 (m-80) cc_final: 0.6491 (m-80) REVERT: I 874 GLU cc_start: 0.7563 (pp20) cc_final: 0.7238 (pp20) REVERT: I 875 LYS cc_start: 0.7945 (mttp) cc_final: 0.7304 (mttp) REVERT: I 882 ASN cc_start: 0.8085 (t0) cc_final: 0.7335 (t0) REVERT: I 935 HIS cc_start: 0.8248 (t-90) cc_final: 0.7981 (t70) REVERT: I 942 MET cc_start: 0.3296 (mtp) cc_final: 0.2918 (mtp) REVERT: I 970 LYS cc_start: 0.7794 (pptt) cc_final: 0.7542 (pptt) REVERT: I 983 VAL cc_start: 0.8595 (m) cc_final: 0.8096 (p) REVERT: I 1000 LEU cc_start: 0.7769 (tp) cc_final: 0.7568 (tp) REVERT: I 1012 LYS cc_start: 0.8588 (mmtt) cc_final: 0.7501 (mptt) REVERT: I 1022 LYS cc_start: 0.7690 (mppt) cc_final: 0.7225 (mppt) REVERT: J 484 ASP cc_start: 0.8191 (p0) cc_final: 0.7983 (p0) REVERT: J 519 MET cc_start: 0.6467 (tmm) cc_final: 0.6072 (tmm) REVERT: J 523 GLU cc_start: 0.7669 (pt0) cc_final: 0.6953 (pt0) REVERT: J 645 MET cc_start: 0.7292 (mmp) cc_final: 0.6707 (mmp) REVERT: J 659 MET cc_start: 0.7975 (ttt) cc_final: 0.7691 (ttt) REVERT: J 664 SER cc_start: 0.8753 (p) cc_final: 0.8549 (p) REVERT: J 731 PHE cc_start: 0.7719 (m-10) cc_final: 0.7441 (m-10) REVERT: J 774 LEU cc_start: 0.7991 (mt) cc_final: 0.7657 (mt) REVERT: J 783 CYS cc_start: 0.7611 (p) cc_final: 0.7331 (p) REVERT: J 784 CYS cc_start: 0.8293 (m) cc_final: 0.8002 (m) REVERT: J 810 PHE cc_start: 0.6572 (t80) cc_final: 0.6142 (t80) REVERT: J 813 ARG cc_start: 0.8608 (ptm160) cc_final: 0.8058 (ptm160) REVERT: J 815 LEU cc_start: 0.8804 (tp) cc_final: 0.8595 (tp) REVERT: J 826 LEU cc_start: 0.7914 (tp) cc_final: 0.7411 (tp) REVERT: J 828 LYS cc_start: 0.8419 (mttm) cc_final: 0.7911 (mttm) REVERT: J 831 LEU cc_start: 0.8586 (mp) cc_final: 0.8342 (mp) REVERT: J 834 CYS cc_start: 0.8077 (m) cc_final: 0.7620 (m) REVERT: J 871 VAL cc_start: 0.6117 (t) cc_final: 0.5846 (t) REVERT: J 874 GLU cc_start: 0.7748 (pp20) cc_final: 0.7338 (pp20) REVERT: J 875 LYS cc_start: 0.7698 (mttm) cc_final: 0.7321 (mttm) REVERT: J 884 GLN cc_start: 0.7743 (mm-40) cc_final: 0.7260 (mm-40) REVERT: J 912 THR cc_start: 0.7402 (t) cc_final: 0.6967 (t) REVERT: J 914 LEU cc_start: 0.8838 (tp) cc_final: 0.8548 (tp) REVERT: J 935 HIS cc_start: 0.8206 (t-90) cc_final: 0.7745 (t70) REVERT: J 969 ARG cc_start: 0.7817 (mmp-170) cc_final: 0.7517 (mmp-170) REVERT: J 970 LYS cc_start: 0.8012 (pptt) cc_final: 0.6493 (pptt) REVERT: J 975 ASN cc_start: 0.8202 (m-40) cc_final: 0.7945 (m-40) REVERT: J 1002 LEU cc_start: 0.8051 (mm) cc_final: 0.7529 (mp) REVERT: J 1016 GLU cc_start: 0.8755 (pt0) cc_final: 0.8366 (pt0) REVERT: J 1022 LYS cc_start: 0.7861 (mppt) cc_final: 0.7563 (mppt) REVERT: K 524 PHE cc_start: 0.6552 (t80) cc_final: 0.5990 (t80) REVERT: K 645 MET cc_start: 0.7144 (mmt) cc_final: 0.6793 (mmt) REVERT: K 650 LYS cc_start: 0.8259 (tttt) cc_final: 0.7833 (tttt) REVERT: K 652 GLU cc_start: 0.6450 (mp0) cc_final: 0.6148 (mp0) REVERT: K 660 ASP cc_start: 0.8009 (m-30) cc_final: 0.7773 (m-30) REVERT: K 731 PHE cc_start: 0.7628 (m-10) cc_final: 0.7274 (m-10) REVERT: K 774 LEU cc_start: 0.8052 (mt) cc_final: 0.7812 (mt) REVERT: K 783 CYS cc_start: 0.7521 (p) cc_final: 0.7070 (p) REVERT: K 784 CYS cc_start: 0.8081 (m) cc_final: 0.7338 (m) REVERT: K 795 GLN cc_start: 0.8103 (mp10) cc_final: 0.7853 (mp10) REVERT: K 796 LYS cc_start: 0.8044 (mmmm) cc_final: 0.7684 (ttmt) REVERT: K 803 SER cc_start: 0.8404 (m) cc_final: 0.8025 (m) REVERT: K 814 LEU cc_start: 0.8756 (mt) cc_final: 0.8491 (mt) REVERT: K 826 LEU cc_start: 0.7571 (tp) cc_final: 0.6051 (tp) REVERT: K 828 LYS cc_start: 0.8337 (mttm) cc_final: 0.7491 (mttm) REVERT: K 831 LEU cc_start: 0.8527 (mp) cc_final: 0.8310 (mp) REVERT: K 834 CYS cc_start: 0.7944 (m) cc_final: 0.7578 (m) REVERT: K 854 LEU cc_start: 0.8235 (tp) cc_final: 0.7365 (tp) REVERT: K 882 ASN cc_start: 0.7865 (m-40) cc_final: 0.7535 (m-40) REVERT: K 884 GLN cc_start: 0.7782 (mm-40) cc_final: 0.7346 (mm-40) REVERT: K 901 LEU cc_start: 0.8146 (mt) cc_final: 0.7884 (mt) REVERT: K 935 HIS cc_start: 0.8201 (t-90) cc_final: 0.7935 (t70) REVERT: K 939 LYS cc_start: 0.8117 (mppt) cc_final: 0.7312 (mmtm) REVERT: K 971 LEU cc_start: 0.8599 (tp) cc_final: 0.7341 (tp) REVERT: K 1012 LYS cc_start: 0.8834 (mttt) cc_final: 0.7955 (mmtt) REVERT: K 1016 GLU cc_start: 0.8704 (pt0) cc_final: 0.8324 (pt0) REVERT: L 256 HIS cc_start: 0.6550 (t70) cc_final: 0.6311 (t70) REVERT: L 376 GLU cc_start: 0.7881 (mm-30) cc_final: 0.7599 (mm-30) REVERT: L 524 PHE cc_start: 0.6470 (t80) cc_final: 0.6190 (t80) REVERT: L 645 MET cc_start: 0.7201 (mmp) cc_final: 0.6862 (mmp) REVERT: L 650 LYS cc_start: 0.8094 (tttt) cc_final: 0.7339 (tttt) REVERT: L 652 GLU cc_start: 0.6331 (mp0) cc_final: 0.5911 (mp0) REVERT: L 659 MET cc_start: 0.7993 (ttt) cc_final: 0.7772 (ttt) REVERT: L 731 PHE cc_start: 0.7533 (m-10) cc_final: 0.7169 (m-10) REVERT: L 744 ASP cc_start: 0.8248 (t0) cc_final: 0.7655 (t0) REVERT: L 758 LEU cc_start: 0.8005 (tp) cc_final: 0.7672 (tp) REVERT: L 760 GLU cc_start: 0.7734 (pm20) cc_final: 0.7455 (mp0) REVERT: L 772 LEU cc_start: 0.8595 (tt) cc_final: 0.8220 (tt) REVERT: L 799 GLU cc_start: 0.7187 (pp20) cc_final: 0.6760 (pp20) REVERT: L 810 PHE cc_start: 0.6800 (t80) cc_final: 0.6123 (t80) REVERT: L 813 ARG cc_start: 0.8520 (mtp85) cc_final: 0.8033 (mtm180) REVERT: L 826 LEU cc_start: 0.7877 (tp) cc_final: 0.6403 (tp) REVERT: L 828 LYS cc_start: 0.8468 (mttt) cc_final: 0.7927 (mttt) REVERT: L 834 CYS cc_start: 0.8083 (m) cc_final: 0.7653 (m) REVERT: L 844 LEU cc_start: 0.9147 (mp) cc_final: 0.8915 (mm) REVERT: L 858 TYR cc_start: 0.6728 (m-80) cc_final: 0.6491 (m-80) REVERT: L 874 GLU cc_start: 0.7821 (pp20) cc_final: 0.7201 (tm-30) REVERT: L 882 ASN cc_start: 0.7810 (m-40) cc_final: 0.7573 (m-40) REVERT: L 884 GLN cc_start: 0.8093 (mm110) cc_final: 0.7828 (mm110) REVERT: L 901 LEU cc_start: 0.8196 (mt) cc_final: 0.7936 (mt) REVERT: L 912 THR cc_start: 0.7486 (t) cc_final: 0.7175 (t) REVERT: L 935 HIS cc_start: 0.7871 (t70) cc_final: 0.7485 (t70) REVERT: L 942 MET cc_start: 0.3171 (mtp) cc_final: 0.1621 (mtp) REVERT: L 943 LEU cc_start: 0.8852 (tp) cc_final: 0.8644 (tp) REVERT: L 970 LYS cc_start: 0.7711 (pttp) cc_final: 0.6775 (pttp) outliers start: 9 outliers final: 0 residues processed: 2474 average time/residue: 0.6961 time to fit residues: 2974.4338 Evaluate side-chains 2322 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2322 time to evaluate : 6.375 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 566 optimal weight: 0.7980 chunk 911 optimal weight: 1.9990 chunk 556 optimal weight: 0.7980 chunk 432 optimal weight: 0.9980 chunk 633 optimal weight: 0.8980 chunk 956 optimal weight: 0.8980 chunk 880 optimal weight: 6.9990 chunk 761 optimal weight: 1.9990 chunk 79 optimal weight: 0.0870 chunk 588 optimal weight: 40.0000 chunk 466 optimal weight: 0.9980 overall best weight: 0.6958 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 356 HIS ** A 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 910 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 957 ASN ** A 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 748 ASN ** B 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1001 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 280 ASN ** C 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 748 ASN ** C 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 947 ASN C 957 ASN C 976 ASN ** C1001 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 748 ASN ** D 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 795 GLN ** D 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 827 GLN ** D 913 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 672 HIS ** E 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 139 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 636 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 748 ASN ** F 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 975 ASN ** F 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 748 ASN ** G 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 935 HIS G 976 ASN ** H 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 748 ASN H 764 HIS H 770 GLN ** H 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 957 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 654 ASN I 748 ASN ** I 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 654 ASN J 748 ASN ** J 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 909 GLN ** J 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 748 ASN ** K 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 976 ASN L 139 HIS ** L 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 748 ASN ** L 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5264 moved from start: 0.3687 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.061 78324 Z= 0.223 Angle : 0.836 16.058 105672 Z= 0.418 Chirality : 0.046 0.304 12144 Planarity : 0.004 0.069 13284 Dihedral : 6.123 53.739 10284 Min Nonbonded Distance : 2.333 Molprobity Statistics. All-atom Clashscore : 21.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.53 % Favored : 88.47 % Rotamer: Outliers : 0.13 % Allowed : 0.36 % Favored : 99.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.54 (0.08), residues: 9528 helix: -0.17 (0.08), residues: 4284 sheet: -3.21 (0.13), residues: 1176 loop : -2.90 (0.09), residues: 4068 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.069 0.002 TRP K 239 HIS 0.017 0.001 HIS I 356 PHE 0.045 0.001 PHE G 524 TYR 0.035 0.002 TYR H 136 ARG 0.015 0.001 ARG I 389 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19056 Ramachandran restraints generated. 9528 Oldfield, 0 Emsley, 9528 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2472 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 2461 time to evaluate : 6.473 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 205 PHE cc_start: 0.7742 (t80) cc_final: 0.6510 (m-80) REVERT: A 297 MET cc_start: 0.5036 (ppp) cc_final: 0.4412 (ppp) REVERT: A 419 LYS cc_start: 0.7317 (mmpt) cc_final: 0.7117 (mmpt) REVERT: A 474 TRP cc_start: 0.3825 (t60) cc_final: 0.3309 (t60) REVERT: A 484 ASP cc_start: 0.8203 (p0) cc_final: 0.7983 (p0) REVERT: A 608 LYS cc_start: 0.8316 (tttt) cc_final: 0.8088 (tttt) REVERT: A 615 LYS cc_start: 0.7703 (mtmm) cc_final: 0.7349 (mtmm) REVERT: A 630 TYR cc_start: 0.7015 (m-10) cc_final: 0.6356 (m-10) REVERT: A 645 MET cc_start: 0.7132 (mmp) cc_final: 0.6662 (mmp) REVERT: A 650 LYS cc_start: 0.8342 (tttt) cc_final: 0.8097 (tttt) REVERT: A 652 GLU cc_start: 0.6162 (mp0) cc_final: 0.5764 (mp0) REVERT: A 659 MET cc_start: 0.7702 (ttt) cc_final: 0.7375 (ttt) REVERT: A 679 LEU cc_start: 0.8141 (mt) cc_final: 0.7832 (mt) REVERT: A 731 PHE cc_start: 0.7713 (m-10) cc_final: 0.7310 (m-10) REVERT: A 781 HIS cc_start: 0.6420 (t70) cc_final: 0.5354 (t70) REVERT: A 796 LYS cc_start: 0.8725 (tptt) cc_final: 0.7935 (tppp) REVERT: A 810 PHE cc_start: 0.6444 (t80) cc_final: 0.6010 (t80) REVERT: A 813 ARG cc_start: 0.8320 (mtp180) cc_final: 0.7942 (mtp180) REVERT: A 814 LEU cc_start: 0.8857 (mt) cc_final: 0.8634 (mt) REVERT: A 820 LYS cc_start: 0.8046 (pttm) cc_final: 0.7565 (pttm) REVERT: A 822 LEU cc_start: 0.6416 (mp) cc_final: 0.6112 (mp) REVERT: A 844 LEU cc_start: 0.9061 (mp) cc_final: 0.8814 (mm) REVERT: A 854 LEU cc_start: 0.8278 (tp) cc_final: 0.7778 (tp) REVERT: A 874 GLU cc_start: 0.7729 (pp20) cc_final: 0.7332 (mm-30) REVERT: A 875 LYS cc_start: 0.7643 (mttp) cc_final: 0.7276 (mttp) REVERT: A 884 GLN cc_start: 0.7514 (mm-40) cc_final: 0.7044 (mm110) REVERT: A 912 THR cc_start: 0.7516 (t) cc_final: 0.7231 (t) REVERT: A 935 HIS cc_start: 0.8096 (t-90) cc_final: 0.7668 (t70) REVERT: A 943 LEU cc_start: 0.8581 (tp) cc_final: 0.8190 (tp) REVERT: A 961 ILE cc_start: 0.4557 (tt) cc_final: 0.4332 (tt) REVERT: A 970 LYS cc_start: 0.7548 (pttm) cc_final: 0.7273 (pttm) REVERT: A 971 LEU cc_start: 0.8189 (tp) cc_final: 0.7633 (tp) REVERT: A 983 VAL cc_start: 0.8362 (m) cc_final: 0.7852 (m) REVERT: A 1000 LEU cc_start: 0.7513 (tp) cc_final: 0.6939 (tp) REVERT: A 1008 ASN cc_start: 0.7335 (p0) cc_final: 0.6356 (p0) REVERT: A 1016 GLU cc_start: 0.8460 (pt0) cc_final: 0.8188 (pt0) REVERT: A 1022 LYS cc_start: 0.7730 (mppt) cc_final: 0.7518 (mppt) REVERT: B 381 TYR cc_start: 0.7639 (t80) cc_final: 0.7433 (t80) REVERT: B 524 PHE cc_start: 0.6323 (t80) cc_final: 0.5890 (t80) REVERT: B 611 GLU cc_start: 0.7684 (mt-10) cc_final: 0.7429 (mt-10) REVERT: B 650 LYS cc_start: 0.7149 (tptp) cc_final: 0.6575 (tptp) REVERT: B 659 MET cc_start: 0.7848 (tpt) cc_final: 0.7039 (tpt) REVERT: B 669 LYS cc_start: 0.8425 (ptpt) cc_final: 0.8104 (ptpp) REVERT: B 731 PHE cc_start: 0.7390 (m-10) cc_final: 0.7170 (m-10) REVERT: B 750 LEU cc_start: 0.6878 (mm) cc_final: 0.6426 (pp) REVERT: B 755 MET cc_start: 0.7732 (mpp) cc_final: 0.7515 (mpp) REVERT: B 783 CYS cc_start: 0.7769 (p) cc_final: 0.7530 (p) REVERT: B 784 CYS cc_start: 0.8239 (m) cc_final: 0.7524 (m) REVERT: B 787 ILE cc_start: 0.8733 (pt) cc_final: 0.8406 (mm) REVERT: B 799 GLU cc_start: 0.7415 (pp20) cc_final: 0.6873 (pp20) REVERT: B 810 PHE cc_start: 0.6173 (t80) cc_final: 0.5817 (t80) REVERT: B 820 LYS cc_start: 0.8097 (pttm) cc_final: 0.7696 (pttm) REVERT: B 828 LYS cc_start: 0.8426 (mttm) cc_final: 0.7686 (mttm) REVERT: B 834 CYS cc_start: 0.8117 (m) cc_final: 0.7620 (m) REVERT: B 852 HIS cc_start: 0.8765 (m90) cc_final: 0.8406 (m90) REVERT: B 858 TYR cc_start: 0.6725 (m-80) cc_final: 0.6344 (m-80) REVERT: B 882 ASN cc_start: 0.7679 (t0) cc_final: 0.6809 (t0) REVERT: B 884 GLN cc_start: 0.8006 (mm-40) cc_final: 0.7786 (mm-40) REVERT: B 886 LEU cc_start: 0.8802 (tp) cc_final: 0.8340 (tp) REVERT: B 901 LEU cc_start: 0.8010 (mt) cc_final: 0.7793 (mt) REVERT: B 935 HIS cc_start: 0.8162 (t-90) cc_final: 0.7831 (t70) REVERT: B 939 LYS cc_start: 0.8299 (mppt) cc_final: 0.8050 (mppt) REVERT: B 941 GLN cc_start: 0.7794 (mm-40) cc_final: 0.7515 (mm110) REVERT: B 942 MET cc_start: 0.3440 (mtt) cc_final: 0.2940 (mtt) REVERT: B 970 LYS cc_start: 0.7737 (pttp) cc_final: 0.7408 (pttp) REVERT: B 972 ASN cc_start: 0.3680 (m-40) cc_final: 0.2904 (m-40) REVERT: B 983 VAL cc_start: 0.8624 (m) cc_final: 0.8103 (p) REVERT: B 1000 LEU cc_start: 0.7650 (tp) cc_final: 0.7382 (tp) REVERT: B 1022 LYS cc_start: 0.7858 (mppt) cc_final: 0.7455 (mmmt) REVERT: B 1029 PHE cc_start: 0.6397 (t80) cc_final: 0.6186 (t80) REVERT: C 236 MET cc_start: 0.7408 (tpt) cc_final: 0.7139 (tpp) REVERT: C 362 ARG cc_start: 0.5000 (ptt180) cc_final: 0.3867 (mtm180) REVERT: C 376 GLU cc_start: 0.7760 (mm-30) cc_final: 0.7211 (mm-30) REVERT: C 381 TYR cc_start: 0.7925 (t80) cc_final: 0.7575 (t80) REVERT: C 390 GLU cc_start: 0.2684 (pm20) cc_final: 0.2371 (pm20) REVERT: C 524 PHE cc_start: 0.5950 (t80) cc_final: 0.5468 (t80) REVERT: C 562 ASN cc_start: 0.7216 (t0) cc_final: 0.6955 (t0) REVERT: C 628 LEU cc_start: 0.8384 (mt) cc_final: 0.8147 (mt) REVERT: C 632 LEU cc_start: 0.8549 (mm) cc_final: 0.8305 (mm) REVERT: C 650 LYS cc_start: 0.8164 (tttt) cc_final: 0.7790 (tttt) REVERT: C 659 MET cc_start: 0.7349 (tpt) cc_final: 0.6780 (tpt) REVERT: C 675 LYS cc_start: 0.7966 (tttp) cc_final: 0.7713 (tttp) REVERT: C 731 PHE cc_start: 0.7480 (m-10) cc_final: 0.7024 (m-10) REVERT: C 758 LEU cc_start: 0.7893 (tp) cc_final: 0.7667 (tp) REVERT: C 763 GLN cc_start: 0.7986 (mt0) cc_final: 0.7612 (mt0) REVERT: C 772 LEU cc_start: 0.8601 (tp) cc_final: 0.8308 (tp) REVERT: C 781 HIS cc_start: 0.5897 (t70) cc_final: 0.3983 (t70) REVERT: C 784 CYS cc_start: 0.8069 (m) cc_final: 0.7612 (m) REVERT: C 788 SER cc_start: 0.9043 (p) cc_final: 0.8758 (p) REVERT: C 799 GLU cc_start: 0.7315 (pp20) cc_final: 0.6737 (pp20) REVERT: C 800 LEU cc_start: 0.8536 (tt) cc_final: 0.8330 (tt) REVERT: C 809 ASP cc_start: 0.7418 (t0) cc_final: 0.7200 (t70) REVERT: C 810 PHE cc_start: 0.6277 (t80) cc_final: 0.5974 (t80) REVERT: C 813 ARG cc_start: 0.8586 (mtp85) cc_final: 0.8169 (mtm180) REVERT: C 815 LEU cc_start: 0.8694 (tp) cc_final: 0.8478 (tp) REVERT: C 828 LYS cc_start: 0.8142 (mttm) cc_final: 0.7552 (mttm) REVERT: C 834 CYS cc_start: 0.7718 (m) cc_final: 0.7304 (m) REVERT: C 854 LEU cc_start: 0.8614 (tp) cc_final: 0.8405 (tp) REVERT: C 855 THR cc_start: 0.7015 (t) cc_final: 0.6118 (t) REVERT: C 858 TYR cc_start: 0.6697 (m-80) cc_final: 0.6477 (m-80) REVERT: C 874 GLU cc_start: 0.7698 (pp20) cc_final: 0.7330 (pp20) REVERT: C 884 GLN cc_start: 0.7953 (mm110) cc_final: 0.7641 (mm110) REVERT: C 885 LYS cc_start: 0.8075 (mttp) cc_final: 0.7788 (mttp) REVERT: C 901 LEU cc_start: 0.7770 (mt) cc_final: 0.7495 (mt) REVERT: C 905 LEU cc_start: 0.8513 (tp) cc_final: 0.8159 (tp) REVERT: C 912 THR cc_start: 0.7422 (t) cc_final: 0.7190 (t) REVERT: C 935 HIS cc_start: 0.7934 (t-90) cc_final: 0.7618 (t-90) REVERT: C 941 GLN cc_start: 0.7573 (mm-40) cc_final: 0.6886 (mm-40) REVERT: C 946 ASP cc_start: 0.7150 (t70) cc_final: 0.6930 (t0) REVERT: C 969 ARG cc_start: 0.7645 (mmp80) cc_final: 0.6286 (mmp80) REVERT: C 971 LEU cc_start: 0.8489 (tp) cc_final: 0.7168 (tp) REVERT: D 484 ASP cc_start: 0.8063 (p0) cc_final: 0.7838 (p0) REVERT: D 524 PHE cc_start: 0.6448 (t80) cc_final: 0.5846 (t80) REVERT: D 645 MET cc_start: 0.7058 (mmp) cc_final: 0.6673 (mmp) REVERT: D 650 LYS cc_start: 0.8249 (tttt) cc_final: 0.7682 (tttt) REVERT: D 652 GLU cc_start: 0.6382 (mp0) cc_final: 0.5811 (mp0) REVERT: D 659 MET cc_start: 0.7889 (ttt) cc_final: 0.7578 (ttt) REVERT: D 661 HIS cc_start: 0.7544 (m-70) cc_final: 0.7193 (m-70) REVERT: D 731 PHE cc_start: 0.7447 (m-10) cc_final: 0.7008 (m-10) REVERT: D 743 LEU cc_start: 0.7748 (tt) cc_final: 0.7519 (tt) REVERT: D 771 ARG cc_start: 0.7868 (ptp-110) cc_final: 0.7502 (ptp90) REVERT: D 781 HIS cc_start: 0.6795 (t70) cc_final: 0.5930 (t70) REVERT: D 784 CYS cc_start: 0.8261 (m) cc_final: 0.7862 (m) REVERT: D 813 ARG cc_start: 0.8265 (mtp180) cc_final: 0.7940 (mtp180) REVERT: D 815 LEU cc_start: 0.8746 (tp) cc_final: 0.8540 (tp) REVERT: D 817 VAL cc_start: 0.8291 (m) cc_final: 0.8010 (m) REVERT: D 820 LYS cc_start: 0.8006 (pttm) cc_final: 0.7468 (pttm) REVERT: D 828 LYS cc_start: 0.8453 (mttm) cc_final: 0.7978 (mttm) REVERT: D 830 TRP cc_start: 0.6437 (m-10) cc_final: 0.6093 (m-10) REVERT: D 834 CYS cc_start: 0.7739 (m) cc_final: 0.7421 (m) REVERT: D 874 GLU cc_start: 0.7988 (mm-30) cc_final: 0.7558 (mm-30) REVERT: D 929 LEU cc_start: 0.8568 (mt) cc_final: 0.8293 (mt) REVERT: D 935 HIS cc_start: 0.8200 (t-90) cc_final: 0.7709 (t70) REVERT: D 937 ASP cc_start: 0.6133 (t0) cc_final: 0.5305 (t0) REVERT: D 939 LYS cc_start: 0.8309 (mppt) cc_final: 0.7716 (mppt) REVERT: D 941 GLN cc_start: 0.7816 (mm-40) cc_final: 0.7321 (mm-40) REVERT: D 942 MET cc_start: 0.3276 (mtt) cc_final: 0.2020 (mtt) REVERT: D 970 LYS cc_start: 0.7339 (pttp) cc_final: 0.6145 (pttp) REVERT: D 971 LEU cc_start: 0.8288 (tp) cc_final: 0.7047 (tp) REVERT: D 1012 LYS cc_start: 0.8363 (mmtm) cc_final: 0.8014 (mmtt) REVERT: D 1016 GLU cc_start: 0.8477 (pt0) cc_final: 0.8090 (pt0) REVERT: D 1031 ILE cc_start: 0.2101 (mm) cc_final: 0.1663 (mm) REVERT: E 484 ASP cc_start: 0.7850 (p0) cc_final: 0.7470 (p0) REVERT: E 524 PHE cc_start: 0.6474 (t80) cc_final: 0.5844 (t80) REVERT: E 627 GLU cc_start: 0.7605 (pm20) cc_final: 0.7008 (pm20) REVERT: E 645 MET cc_start: 0.6988 (mmp) cc_final: 0.6485 (mmp) REVERT: E 659 MET cc_start: 0.7669 (tpt) cc_final: 0.7091 (tpt) REVERT: E 679 LEU cc_start: 0.8368 (mt) cc_final: 0.8130 (mt) REVERT: E 731 PHE cc_start: 0.7543 (m-10) cc_final: 0.7225 (m-10) REVERT: E 744 ASP cc_start: 0.8156 (t0) cc_final: 0.7811 (t0) REVERT: E 783 CYS cc_start: 0.7568 (p) cc_final: 0.7237 (p) REVERT: E 784 CYS cc_start: 0.7951 (m) cc_final: 0.7509 (m) REVERT: E 810 PHE cc_start: 0.6263 (t80) cc_final: 0.5948 (t80) REVERT: E 813 ARG cc_start: 0.8342 (mtp180) cc_final: 0.8142 (mtp180) REVERT: E 820 LYS cc_start: 0.8121 (pttm) cc_final: 0.7847 (pttm) REVERT: E 826 LEU cc_start: 0.7102 (tp) cc_final: 0.6661 (tp) REVERT: E 828 LYS cc_start: 0.8351 (mttm) cc_final: 0.7748 (mttm) REVERT: E 831 LEU cc_start: 0.8598 (mp) cc_final: 0.8323 (mt) REVERT: E 834 CYS cc_start: 0.8196 (m) cc_final: 0.7705 (m) REVERT: E 854 LEU cc_start: 0.8491 (tp) cc_final: 0.7665 (tp) REVERT: E 874 GLU cc_start: 0.7649 (pp20) cc_final: 0.7317 (pp20) REVERT: E 875 LYS cc_start: 0.7608 (mttp) cc_final: 0.7244 (mttp) REVERT: E 884 GLN cc_start: 0.7586 (mm-40) cc_final: 0.7068 (mm110) REVERT: E 885 LYS cc_start: 0.7804 (mttp) cc_final: 0.7544 (mttp) REVERT: E 901 LEU cc_start: 0.7879 (mt) cc_final: 0.7657 (mt) REVERT: E 907 THR cc_start: 0.7140 (p) cc_final: 0.6928 (p) REVERT: E 935 HIS cc_start: 0.8351 (t-90) cc_final: 0.8062 (t70) REVERT: E 942 MET cc_start: 0.2381 (mtm) cc_final: 0.2024 (mtm) REVERT: E 970 LYS cc_start: 0.7148 (pttp) cc_final: 0.5765 (pttp) REVERT: E 971 LEU cc_start: 0.8329 (tp) cc_final: 0.7579 (tp) REVERT: E 1016 GLU cc_start: 0.8509 (pt0) cc_final: 0.8222 (pt0) REVERT: E 1022 LYS cc_start: 0.7930 (mppt) cc_final: 0.7691 (mppt) REVERT: F 236 MET cc_start: 0.7037 (tpt) cc_final: 0.6701 (tpp) REVERT: F 530 TYR cc_start: 0.8042 (m-80) cc_final: 0.7449 (m-80) REVERT: F 565 LYS cc_start: 0.5248 (ptpt) cc_final: 0.4955 (ptpp) REVERT: F 572 ILE cc_start: 0.8290 (pt) cc_final: 0.8053 (pt) REVERT: F 577 PHE cc_start: 0.7087 (m-80) cc_final: 0.6787 (m-80) REVERT: F 630 TYR cc_start: 0.7264 (m-10) cc_final: 0.7001 (m-10) REVERT: F 652 GLU cc_start: 0.6236 (mp0) cc_final: 0.5908 (mp0) REVERT: F 659 MET cc_start: 0.7927 (ttt) cc_final: 0.7610 (ttt) REVERT: F 664 SER cc_start: 0.8719 (p) cc_final: 0.8501 (p) REVERT: F 731 PHE cc_start: 0.7587 (m-10) cc_final: 0.7349 (m-10) REVERT: F 744 ASP cc_start: 0.8172 (t0) cc_final: 0.7918 (t0) REVERT: F 784 CYS cc_start: 0.8035 (m) cc_final: 0.7586 (m) REVERT: F 820 LYS cc_start: 0.8121 (pttm) cc_final: 0.7744 (pttm) REVERT: F 826 LEU cc_start: 0.8096 (tp) cc_final: 0.6843 (tp) REVERT: F 828 LYS cc_start: 0.8541 (mttm) cc_final: 0.7965 (mttm) REVERT: F 829 LEU cc_start: 0.8221 (tp) cc_final: 0.8007 (tp) REVERT: F 831 LEU cc_start: 0.8710 (mp) cc_final: 0.8428 (mp) REVERT: F 834 CYS cc_start: 0.8114 (m) cc_final: 0.7861 (m) REVERT: F 852 HIS cc_start: 0.8574 (m90) cc_final: 0.8259 (m90) REVERT: F 854 LEU cc_start: 0.8331 (tp) cc_final: 0.7390 (tp) REVERT: F 858 TYR cc_start: 0.6815 (m-80) cc_final: 0.6548 (m-80) REVERT: F 874 GLU cc_start: 0.7505 (pp20) cc_final: 0.7262 (pp20) REVERT: F 875 LYS cc_start: 0.7752 (mttp) cc_final: 0.7111 (mttp) REVERT: F 882 ASN cc_start: 0.7700 (t0) cc_final: 0.6964 (t0) REVERT: F 884 GLN cc_start: 0.7761 (mm-40) cc_final: 0.7393 (mm110) REVERT: F 901 LEU cc_start: 0.8031 (mt) cc_final: 0.7791 (mt) REVERT: F 909 GLN cc_start: 0.8126 (tp-100) cc_final: 0.7623 (mm-40) REVERT: F 915 TYR cc_start: 0.7125 (m-10) cc_final: 0.5946 (m-10) REVERT: F 935 HIS cc_start: 0.8153 (t-90) cc_final: 0.7915 (t-90) REVERT: F 939 LYS cc_start: 0.8181 (mppt) cc_final: 0.7482 (mmtm) REVERT: F 983 VAL cc_start: 0.8755 (m) cc_final: 0.8264 (p) REVERT: F 1000 LEU cc_start: 0.7681 (tp) cc_final: 0.7197 (tp) REVERT: F 1012 LYS cc_start: 0.8608 (mmtt) cc_final: 0.8349 (mmtp) REVERT: F 1022 LYS cc_start: 0.7738 (mppt) cc_final: 0.7454 (mppt) REVERT: F 1030 GLU cc_start: 0.7779 (tp30) cc_final: 0.6677 (tm-30) REVERT: G 297 MET cc_start: 0.3961 (ppp) cc_final: 0.3490 (ppp) REVERT: G 484 ASP cc_start: 0.8253 (p0) cc_final: 0.7988 (p0) REVERT: G 530 TYR cc_start: 0.7874 (m-80) cc_final: 0.7641 (t80) REVERT: G 645 MET cc_start: 0.7120 (mmp) cc_final: 0.6555 (mmp) REVERT: G 650 LYS cc_start: 0.8202 (tttt) cc_final: 0.7907 (tttt) REVERT: G 652 GLU cc_start: 0.6400 (mp0) cc_final: 0.6115 (mp0) REVERT: G 659 MET cc_start: 0.7981 (ttt) cc_final: 0.7564 (ttt) REVERT: G 669 LYS cc_start: 0.8250 (ptpt) cc_final: 0.7887 (ptpt) REVERT: G 675 LYS cc_start: 0.7503 (mmtp) cc_final: 0.7192 (mmtp) REVERT: G 679 LEU cc_start: 0.8123 (mt) cc_final: 0.7812 (mt) REVERT: G 731 PHE cc_start: 0.7620 (m-10) cc_final: 0.7254 (m-10) REVERT: G 744 ASP cc_start: 0.7954 (t0) cc_final: 0.7708 (t0) REVERT: G 758 LEU cc_start: 0.8080 (tp) cc_final: 0.7871 (tp) REVERT: G 781 HIS cc_start: 0.6536 (t70) cc_final: 0.5542 (t70) REVERT: G 784 CYS cc_start: 0.7981 (m) cc_final: 0.7404 (m) REVERT: G 813 ARG cc_start: 0.8373 (mtp180) cc_final: 0.8116 (mtm180) REVERT: G 814 LEU cc_start: 0.8777 (mt) cc_final: 0.8557 (mt) REVERT: G 820 LYS cc_start: 0.8018 (pttp) cc_final: 0.7718 (pttp) REVERT: G 828 LYS cc_start: 0.8295 (mttm) cc_final: 0.7821 (mttm) REVERT: G 848 LEU cc_start: 0.8376 (tp) cc_final: 0.8140 (tp) REVERT: G 874 GLU cc_start: 0.7622 (pp20) cc_final: 0.7382 (tp30) REVERT: G 875 LYS cc_start: 0.7745 (mttp) cc_final: 0.7290 (mttp) REVERT: G 884 GLN cc_start: 0.7977 (mm110) cc_final: 0.7664 (mm-40) REVERT: G 939 LYS cc_start: 0.8209 (mppt) cc_final: 0.7640 (mppt) REVERT: G 1002 LEU cc_start: 0.8229 (mm) cc_final: 0.7304 (mt) REVERT: G 1012 LYS cc_start: 0.8622 (mmtt) cc_final: 0.7978 (mmtp) REVERT: G 1016 GLU cc_start: 0.8472 (pt0) cc_final: 0.8247 (pt0) REVERT: G 1022 LYS cc_start: 0.7934 (mppt) cc_final: 0.7576 (mppt) REVERT: H 137 ARG cc_start: 0.7739 (ptp-110) cc_final: 0.7180 (ptp-110) REVERT: H 234 LYS cc_start: 0.6671 (mttt) cc_final: 0.6443 (mttp) REVERT: H 523 GLU cc_start: 0.7452 (mt-10) cc_final: 0.7168 (mt-10) REVERT: H 524 PHE cc_start: 0.6297 (t80) cc_final: 0.5605 (t80) REVERT: H 659 MET cc_start: 0.7771 (ttt) cc_final: 0.7487 (ttt) REVERT: H 731 PHE cc_start: 0.7565 (m-10) cc_final: 0.7180 (m-10) REVERT: H 764 HIS cc_start: 0.8341 (OUTLIER) cc_final: 0.8111 (p90) REVERT: H 784 CYS cc_start: 0.8030 (m) cc_final: 0.7707 (m) REVERT: H 796 LYS cc_start: 0.8547 (tppp) cc_final: 0.8243 (tppp) REVERT: H 799 GLU cc_start: 0.7235 (pp20) cc_final: 0.6819 (pp20) REVERT: H 809 ASP cc_start: 0.6778 (t0) cc_final: 0.6114 (t70) REVERT: H 810 PHE cc_start: 0.6122 (t80) cc_final: 0.5509 (t80) REVERT: H 814 LEU cc_start: 0.8587 (mt) cc_final: 0.8243 (mt) REVERT: H 817 VAL cc_start: 0.8234 (m) cc_final: 0.7863 (p) REVERT: H 820 LYS cc_start: 0.8106 (pttm) cc_final: 0.7612 (pttm) REVERT: H 828 LYS cc_start: 0.8430 (mttm) cc_final: 0.7702 (mttm) REVERT: H 834 CYS cc_start: 0.7943 (m) cc_final: 0.7448 (m) REVERT: H 852 HIS cc_start: 0.8766 (m90) cc_final: 0.8539 (m90) REVERT: H 858 TYR cc_start: 0.6985 (m-80) cc_final: 0.6654 (m-80) REVERT: H 874 GLU cc_start: 0.7506 (pp20) cc_final: 0.7095 (pp20) REVERT: H 882 ASN cc_start: 0.7984 (t0) cc_final: 0.7285 (t0) REVERT: H 884 GLN cc_start: 0.8205 (mm110) cc_final: 0.7840 (mm110) REVERT: H 901 LEU cc_start: 0.7940 (mt) cc_final: 0.7637 (mt) REVERT: H 939 LYS cc_start: 0.8115 (mppt) cc_final: 0.7291 (mmtm) REVERT: H 941 GLN cc_start: 0.7966 (mm-40) cc_final: 0.7425 (mm-40) REVERT: H 957 ASN cc_start: 0.3619 (m-40) cc_final: 0.3042 (m-40) REVERT: H 969 ARG cc_start: 0.7488 (mmp80) cc_final: 0.7247 (mmp80) REVERT: H 989 VAL cc_start: 0.8720 (p) cc_final: 0.8424 (t) REVERT: H 1000 LEU cc_start: 0.7758 (tp) cc_final: 0.6640 (tp) REVERT: H 1002 LEU cc_start: 0.7679 (mm) cc_final: 0.7139 (mm) REVERT: I 389 ARG cc_start: 0.5121 (ptp90) cc_final: 0.4886 (mpp-170) REVERT: I 484 ASP cc_start: 0.8198 (p0) cc_final: 0.7986 (p0) REVERT: I 645 MET cc_start: 0.7309 (mmp) cc_final: 0.7046 (mmp) REVERT: I 650 LYS cc_start: 0.8117 (tttt) cc_final: 0.7812 (tttt) REVERT: I 652 GLU cc_start: 0.6065 (mp0) cc_final: 0.5803 (mp0) REVERT: I 659 MET cc_start: 0.7762 (tpt) cc_final: 0.6941 (tpt) REVERT: I 661 HIS cc_start: 0.7570 (m-70) cc_final: 0.7205 (m-70) REVERT: I 669 LYS cc_start: 0.8506 (ptpt) cc_final: 0.8263 (ptpt) REVERT: I 677 LEU cc_start: 0.8533 (tp) cc_final: 0.8252 (tp) REVERT: I 679 LEU cc_start: 0.8111 (mt) cc_final: 0.7808 (mt) REVERT: I 784 CYS cc_start: 0.8023 (m) cc_final: 0.7539 (m) REVERT: I 799 GLU cc_start: 0.6786 (pp20) cc_final: 0.6325 (pp20) REVERT: I 810 PHE cc_start: 0.6469 (t80) cc_final: 0.5831 (t80) REVERT: I 813 ARG cc_start: 0.8468 (mtp180) cc_final: 0.7866 (mtp180) REVERT: I 814 LEU cc_start: 0.8706 (mt) cc_final: 0.8473 (mt) REVERT: I 820 LYS cc_start: 0.8032 (ptmt) cc_final: 0.7467 (ptmt) REVERT: I 828 LYS cc_start: 0.8285 (mttm) cc_final: 0.7816 (mttm) REVERT: I 834 CYS cc_start: 0.7851 (m) cc_final: 0.7441 (m) REVERT: I 858 TYR cc_start: 0.6767 (m-80) cc_final: 0.6434 (m-80) REVERT: I 874 GLU cc_start: 0.7445 (pp20) cc_final: 0.7154 (pp20) REVERT: I 875 LYS cc_start: 0.7867 (mttp) cc_final: 0.7275 (mttp) REVERT: I 882 ASN cc_start: 0.8075 (t0) cc_final: 0.7283 (t0) REVERT: I 907 THR cc_start: 0.7374 (p) cc_final: 0.7150 (p) REVERT: I 935 HIS cc_start: 0.8205 (t-90) cc_final: 0.7976 (t70) REVERT: I 942 MET cc_start: 0.3263 (mtp) cc_final: 0.2953 (mtp) REVERT: I 943 LEU cc_start: 0.8713 (tp) cc_final: 0.8140 (tp) REVERT: I 970 LYS cc_start: 0.8218 (pptt) cc_final: 0.7734 (pptt) REVERT: I 975 ASN cc_start: 0.7060 (t0) cc_final: 0.6747 (t0) REVERT: I 983 VAL cc_start: 0.8618 (m) cc_final: 0.8120 (p) REVERT: I 1000 LEU cc_start: 0.7696 (tp) cc_final: 0.7496 (tp) REVERT: I 1012 LYS cc_start: 0.8553 (mmtt) cc_final: 0.7947 (mttt) REVERT: I 1016 GLU cc_start: 0.8342 (pt0) cc_final: 0.8064 (pt0) REVERT: I 1022 LYS cc_start: 0.7655 (mppt) cc_final: 0.7197 (mppt) REVERT: J 484 ASP cc_start: 0.8167 (p0) cc_final: 0.7950 (p0) REVERT: J 645 MET cc_start: 0.7197 (mmp) cc_final: 0.6699 (mmp) REVERT: J 659 MET cc_start: 0.7929 (ttt) cc_final: 0.7651 (ttt) REVERT: J 731 PHE cc_start: 0.7643 (m-10) cc_final: 0.7402 (m-10) REVERT: J 758 LEU cc_start: 0.8059 (tp) cc_final: 0.7845 (tp) REVERT: J 774 LEU cc_start: 0.7994 (mt) cc_final: 0.7637 (mt) REVERT: J 783 CYS cc_start: 0.7475 (p) cc_final: 0.7270 (p) REVERT: J 784 CYS cc_start: 0.8172 (m) cc_final: 0.7860 (m) REVERT: J 810 PHE cc_start: 0.6436 (t80) cc_final: 0.6054 (t80) REVERT: J 813 ARG cc_start: 0.8519 (ptm160) cc_final: 0.8018 (ptm160) REVERT: J 820 LYS cc_start: 0.7995 (pttm) cc_final: 0.7719 (pttm) REVERT: J 826 LEU cc_start: 0.8086 (tp) cc_final: 0.7276 (tp) REVERT: J 828 LYS cc_start: 0.8346 (mttm) cc_final: 0.7681 (mttm) REVERT: J 831 LEU cc_start: 0.8688 (mp) cc_final: 0.8481 (mp) REVERT: J 834 CYS cc_start: 0.8095 (m) cc_final: 0.7704 (m) REVERT: J 844 LEU cc_start: 0.9082 (mp) cc_final: 0.8797 (mm) REVERT: J 846 LEU cc_start: 0.7750 (mt) cc_final: 0.7517 (mt) REVERT: J 858 TYR cc_start: 0.6847 (m-80) cc_final: 0.6456 (m-80) REVERT: J 871 VAL cc_start: 0.6103 (t) cc_final: 0.5651 (t) REVERT: J 874 GLU cc_start: 0.7685 (pp20) cc_final: 0.7241 (pp20) REVERT: J 875 LYS cc_start: 0.7712 (mttm) cc_final: 0.7272 (mttm) REVERT: J 884 GLN cc_start: 0.7643 (mm-40) cc_final: 0.7047 (mm-40) REVERT: J 914 LEU cc_start: 0.8814 (tp) cc_final: 0.8520 (tp) REVERT: J 935 HIS cc_start: 0.8182 (t-90) cc_final: 0.7764 (t-90) REVERT: J 958 LEU cc_start: 0.9007 (pp) cc_final: 0.8375 (pp) REVERT: J 969 ARG cc_start: 0.7936 (mmp-170) cc_final: 0.7376 (mmp80) REVERT: J 970 LYS cc_start: 0.8132 (pptt) cc_final: 0.6420 (pptt) REVERT: J 975 ASN cc_start: 0.8208 (m-40) cc_final: 0.7928 (m-40) REVERT: J 1002 LEU cc_start: 0.7936 (mm) cc_final: 0.7150 (mp) REVERT: J 1012 LYS cc_start: 0.8572 (mmtt) cc_final: 0.8145 (mmtp) REVERT: J 1016 GLU cc_start: 0.8682 (pt0) cc_final: 0.8322 (pt0) REVERT: J 1022 LYS cc_start: 0.7765 (mppt) cc_final: 0.7484 (mppt) REVERT: J 1030 GLU cc_start: 0.7985 (tp30) cc_final: 0.7646 (tp30) REVERT: K 524 PHE cc_start: 0.6504 (t80) cc_final: 0.5925 (t80) REVERT: K 577 PHE cc_start: 0.7242 (m-80) cc_final: 0.6771 (m-80) REVERT: K 645 MET cc_start: 0.7100 (mmt) cc_final: 0.6852 (mmt) REVERT: K 650 LYS cc_start: 0.8238 (tttt) cc_final: 0.7765 (tttt) REVERT: K 652 GLU cc_start: 0.6418 (mp0) cc_final: 0.6101 (mp0) REVERT: K 731 PHE cc_start: 0.7577 (m-10) cc_final: 0.7277 (m-10) REVERT: K 774 LEU cc_start: 0.8039 (mt) cc_final: 0.7736 (mt) REVERT: K 783 CYS cc_start: 0.7477 (p) cc_final: 0.7045 (p) REVERT: K 784 CYS cc_start: 0.8027 (m) cc_final: 0.7356 (m) REVERT: K 795 GLN cc_start: 0.8049 (mp10) cc_final: 0.7796 (mp10) REVERT: K 796 LYS cc_start: 0.7979 (mmmm) cc_final: 0.7596 (ttmt) REVERT: K 803 SER cc_start: 0.8303 (m) cc_final: 0.8058 (m) REVERT: K 814 LEU cc_start: 0.8731 (mt) cc_final: 0.8492 (mt) REVERT: K 817 VAL cc_start: 0.8458 (m) cc_final: 0.8219 (m) REVERT: K 820 LYS cc_start: 0.8187 (pttm) cc_final: 0.7838 (pttm) REVERT: K 826 LEU cc_start: 0.7594 (tp) cc_final: 0.6023 (tp) REVERT: K 828 LYS cc_start: 0.8347 (mttm) cc_final: 0.7520 (mttm) REVERT: K 834 CYS cc_start: 0.8008 (m) cc_final: 0.7635 (m) REVERT: K 854 LEU cc_start: 0.8240 (tp) cc_final: 0.7343 (tp) REVERT: K 884 GLN cc_start: 0.7700 (mm-40) cc_final: 0.7153 (mm-40) REVERT: K 901 LEU cc_start: 0.8045 (mt) cc_final: 0.7831 (mt) REVERT: K 935 HIS cc_start: 0.8212 (t-90) cc_final: 0.7938 (t70) REVERT: K 939 LYS cc_start: 0.8111 (mppt) cc_final: 0.7300 (mmtm) REVERT: K 971 LEU cc_start: 0.8397 (tp) cc_final: 0.6908 (tp) REVERT: K 1012 LYS cc_start: 0.8816 (mttt) cc_final: 0.8006 (mmtt) REVERT: K 1016 GLU cc_start: 0.8637 (pt0) cc_final: 0.8289 (pt0) REVERT: K 1031 ILE cc_start: 0.2171 (mm) cc_final: 0.1583 (mm) REVERT: L 373 LYS cc_start: 0.5956 (pptt) cc_final: 0.5448 (pptt) REVERT: L 376 GLU cc_start: 0.7894 (mm-30) cc_final: 0.7619 (mm-30) REVERT: L 524 PHE cc_start: 0.6423 (t80) cc_final: 0.6089 (t80) REVERT: L 645 MET cc_start: 0.7154 (mmp) cc_final: 0.6874 (mmp) REVERT: L 650 LYS cc_start: 0.8017 (tttt) cc_final: 0.7311 (tttt) REVERT: L 652 GLU cc_start: 0.6217 (mp0) cc_final: 0.5748 (mp0) REVERT: L 731 PHE cc_start: 0.7526 (m-10) cc_final: 0.7171 (m-10) REVERT: L 744 ASP cc_start: 0.8156 (t0) cc_final: 0.7493 (t0) REVERT: L 758 LEU cc_start: 0.7934 (tp) cc_final: 0.7673 (tp) REVERT: L 772 LEU cc_start: 0.8595 (tt) cc_final: 0.8175 (tt) REVERT: L 784 CYS cc_start: 0.8189 (m) cc_final: 0.7941 (m) REVERT: L 799 GLU cc_start: 0.7313 (pp20) cc_final: 0.6752 (pp20) REVERT: L 810 PHE cc_start: 0.6654 (t80) cc_final: 0.6051 (t80) REVERT: L 813 ARG cc_start: 0.8492 (mtp85) cc_final: 0.7992 (mtm180) REVERT: L 828 LYS cc_start: 0.8235 (mttt) cc_final: 0.7836 (mttt) REVERT: L 834 CYS cc_start: 0.8045 (m) cc_final: 0.7666 (m) REVERT: L 858 TYR cc_start: 0.6638 (m-80) cc_final: 0.6403 (m-80) REVERT: L 874 GLU cc_start: 0.7798 (pp20) cc_final: 0.7224 (tm-30) REVERT: L 882 ASN cc_start: 0.7897 (m-40) cc_final: 0.7503 (m-40) REVERT: L 884 GLN cc_start: 0.8055 (mm110) cc_final: 0.7770 (mm-40) REVERT: L 901 LEU cc_start: 0.8096 (mt) cc_final: 0.7838 (mt) REVERT: L 917 ARG cc_start: 0.7496 (mtp-110) cc_final: 0.7027 (mmm-85) REVERT: L 935 HIS cc_start: 0.7807 (t70) cc_final: 0.7466 (t70) REVERT: L 942 MET cc_start: 0.2912 (mtp) cc_final: 0.1442 (mtp) REVERT: L 970 LYS cc_start: 0.7802 (pttp) cc_final: 0.6850 (pttp) REVERT: L 983 VAL cc_start: 0.8809 (p) cc_final: 0.8591 (p) outliers start: 11 outliers final: 0 residues processed: 2462 average time/residue: 0.6918 time to fit residues: 2950.9972 Evaluate side-chains 2324 residues out of total 8808 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2323 time to evaluate : 6.422 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 960 random chunks: chunk 604 optimal weight: 7.9990 chunk 811 optimal weight: 0.0670 chunk 233 optimal weight: 0.9980 chunk 702 optimal weight: 6.9990 chunk 112 optimal weight: 0.8980 chunk 211 optimal weight: 5.9990 chunk 762 optimal weight: 0.9980 chunk 319 optimal weight: 0.0270 chunk 783 optimal weight: 4.9990 chunk 96 optimal weight: 0.8980 chunk 140 optimal weight: 6.9990 overall best weight: 0.5776 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 764 HIS ** A 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 768 ASN B 770 GLN ** B 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 957 ASN ** B1001 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 957 ASN ** C1001 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 748 ASN D 764 HIS ** D 770 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 827 GLN ** D 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 913 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 636 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 661 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 770 GLN F 827 GLN ** F 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 957 ASN F 975 ASN ** F 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 654 ASN G 748 ASN G 768 ASN ** G 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 935 HIS G 941 GLN ** H 256 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 748 ASN H 770 GLN ** H 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 957 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 976 ASN ** I 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 884 GLN ** I 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 654 ASN ** J 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 957 ASN L 139 HIS ** L 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 805 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 890 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 919 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 957 ASN ** L 976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4562 r_free = 0.4562 target = 0.192496 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.4112 r_free = 0.4112 target = 0.152835 restraints weight = 149593.239| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.4177 r_free = 0.4177 target = 0.158333 restraints weight = 96458.586| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.4223 r_free = 0.4223 target = 0.162399 restraints weight = 67617.026| |-----------------------------------------------------------------------------| r_work (final): 0.4215 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6761 moved from start: 0.3834 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 78324 Z= 0.212 Angle : 0.827 14.131 105672 Z= 0.414 Chirality : 0.046 0.297 12144 Planarity : 0.004 0.093 13284 Dihedral : 6.006 55.815 10284 Min Nonbonded Distance : 2.370 Molprobity Statistics. All-atom Clashscore : 19.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.01 % Favored : 88.99 % Rotamer: Outliers : 0.05 % Allowed : 0.42 % Favored : 99.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.51 (0.08), residues: 9528 helix: -0.15 (0.08), residues: 4296 sheet: -2.91 (0.14), residues: 1188 loop : -2.99 (0.09), residues: 4044 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.063 0.002 TRP K 239 HIS 0.015 0.001 HIS L 256 PHE 0.043 0.001 PHE G 524 TYR 0.030 0.002 TYR F 136 ARG 0.015 0.001 ARG I 393 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 36444.79 seconds wall clock time: 622 minutes 8.10 seconds (37328.10 seconds total)